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85407-08-5 | N-(2-CARBAMIMIDOYLETHYL)-4-[[4-[(4-FORMAMIDO-1-METHYL-PYRROLE-2-CARBONYL)AMINO]1H-PYRROLE-2-CARBONYL]AMINO]-1-METHYL-PYRROLE-2-CARBOXAMIDE
CAS No: 85407-08-5 Catalog No: AG004TLS MDL No:
Product Description
Catalog Number:
AG004TLS
Chemical Name:
N-(2-CARBAMIMIDOYLETHYL)-4-[[4-[(4-FORMAMIDO-1-METHYL-PYRROLE-2-CARBONYL)AMINO]1H-PYRROLE-2-CARBONYL]AMINO]-1-METHYL-PYRROLE-2-CARBOXAMIDE
CAS Number:
85407-08-5
Molecular Formula:
C21H25N9O4
Molecular Weight:
467.4811
IUPAC Name:
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-pyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide
InChI:
InChI=1S/C21H25N9O4/c1-29-9-13(26-11-31)6-17(29)21(34)27-12-5-15(25-8-12)19(32)28-14-7-16(30(2)10-14)20(33)24-4-3-18(22)23/h5-11,25H,3-4H2,1-2H3,(H3,22,23)(H,24,33)(H,26,31)(H,27,34)(H,28,32)
InChI Key:
UURNGXBQNBYJSC-UHFFFAOYSA-N
SMILES:
O=CNc1cn(c(c1)C(=O)Nc1c[nH]c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCC(=N)N)C)C
Properties
Complexity:
794
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
467.203g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
467.49g/mol
Monoisotopic Mass:
467.203g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
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