4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C69H88Cl2N22O11 — CID 46229665

IUPAC4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@@H](CCNC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCNC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C69H88Cl2N22O11/c1-85(2)28-11-23-72-58(95)19-25-75-63(98)51-33-45(38-87(51)4)78-65(100)53-34-46(39-89(53)6)79-66(101)54-36-48(41-90(54)7)81-69(104)61-83-56(42-92(61)9)84-62(97)50(18-24-73-57(94)13-10-12-43-14-16-49(17-15-43)93(29-21-70)30-22-71)82-67(102)55-35-47(40-91(55)8)80-64(99)52-32-44(37-88(52)5)77-59(96)20-26-76-68(103)60-74-27-31-86(60)3/h14-17,27,31-42,50H,10-13,18-26,28-30H2,1-9H3,(H,72,95)(H,73,94)(H,75,98)(H,76,103)(H,77,96)(H,78,100)(H,79,101)(H,80,99)(H,81,104)(H,82,102)(H,84,97)/t50-/m1/s1
InChIKeyVSDXHLDWICDGDY-VCZQVZGSSA-N
MW1472.51 g/mol
LogP4.35
Rot. Bonds37

About 4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 46229665) has the molecular formula C69H88Cl2N22O11 and a molecular weight of 1472.51 g/mol. Its IUPAC name is 4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID46229665
Molecular FormulaC69H88Cl2N22O11
Molecular Weight1472.51 g/mol
Exact Mass1470.64
IUPAC Name4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@@H](CCNC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCNC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C69H88Cl2N22O11/c1-85(2)28-11-23-72-58(95)19-25-75-63(98)51-33-45(38-87(51)4)78-65(100)53-34-46(39-89(53)6)79-66(101)54-36-48(41-90(54)7)81-69(104)61-83-56(42-92(61)9)84-62(97)50(18-24-73-57(94)13-10-12-43-14-16-49(17-15-43)93(29-21-70)30-22-71)82-67(102)55-35-47(40-91(55)8)80-64(99)52-32-44(37-88(52)5)77-59(96)20-26-76-68(103)60-74-27-31-86(60)3/h14-17,27,31-42,50H,10-13,18-26,28-30H2,1-9H3,(H,72,95)(H,73,94)(H,75,98)(H,76,103)(H,77,96)(H,78,100)(H,79,101)(H,80,99)(H,81,104)(H,82,102)(H,84,97)/t50-/m1/s1
InChIKeyVSDXHLDWICDGDY-VCZQVZGSSA-N
XLogP4.35
TPSA386.87 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.51
LogP ≤ 54.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 46229665) is 4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@@H](CCNC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCNC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is VSDXHLDWICDGDY-VCZQVZGSSA-N. The full InChI is InChI=1S/C69H88Cl2N22O11/c1-85(2)28-11-23-72-58(95)19-25-75-63(98)51-33-45(38-87(51)4)78-65(100)53-34-46(39-89(53)6)79-66(101)54-36-48(41-90(54)7)81-69(104)61-83-56(42-92(61)9)84-62(97)50(18-24-73-57(94)13-10-12-43-14-16-49(17-15-43)93(29-21-70)30-22-71)82-67(102)55-35-47(40-91(55)8)80-64(99)52-32-44(37-88(52)5)77-59(96)20-26-76-68(103)60-74-27-31-86(60)3/h14-17,27,31-42,50H,10-13,18-26,28-30H2,1-9H3,(H,72,95)(H,73,94)(H,75,98)(H,76,103)(H,77,96)(H,78,100)(H,79,101)(H,80,99)(H,81,104)(H,82,102)(H,84,97)/t50-/m1/s1.
What are the key properties of 4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1472.51 g/mol, XLogP of 4.35, 37 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-2-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 46229665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).