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

C68H87Cl2N23O11 — CID 24978540

IUPACN-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@@H](CCNC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)NC(=O)c5nc(NC(=O)CCNC(=O)c6nc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C68H87Cl2N23O11/c1-85(2)28-11-23-71-56(95)19-25-74-62(98)49-32-44(37-87(49)4)77-64(100)51-34-46(39-89(51)6)79-65(101)52-35-45(38-90(52)7)78-63(99)50-33-43(36-88(50)5)76-61(97)48(18-24-72-55(94)13-10-12-42-14-16-47(17-15-42)93(29-21-69)30-22-70)80-68(104)60-82-53(40-92(60)9)81-57(96)20-26-75-66(102)59-83-54(41-91(59)8)84-67(103)58-73-27-31-86(58)3/h14-17,27,31-41,48H,10-13,18-26,28-30H2,1-9H3,(H,71,95)(H,72,94)(H,74,98)(H,75,102)(H,76,97)(H,77,100)(H,78,99)(H,79,101)(H,80,104)(H,81,96)(H,84,103)/t48-/m1/s1
InChIKeyONMLDEZSEUDARW-QSCHNALKSA-N
MW1473.50 g/mol
LogP3.75
Rot. Bonds37

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

N-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 24978540) has the molecular formula C68H87Cl2N23O11 and a molecular weight of 1473.50 g/mol. Its IUPAC name is N-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
PubChem CID24978540
Molecular FormulaC68H87Cl2N23O11
Molecular Weight1473.50 g/mol
Exact Mass1471.63
IUPAC NameN-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@@H](CCNC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)NC(=O)c5nc(NC(=O)CCNC(=O)c6nc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C68H87Cl2N23O11/c1-85(2)28-11-23-71-56(95)19-25-74-62(98)49-32-44(37-87(49)4)77-64(100)51-34-46(39-89(51)6)79-65(101)52-35-45(38-90(52)7)78-63(99)50-33-43(36-88(50)5)76-61(97)48(18-24-72-55(94)13-10-12-42-14-16-47(17-15-42)93(29-21-69)30-22-70)80-68(104)60-82-53(40-92(60)9)81-57(96)20-26-75-66(102)59-83-54(41-91(59)8)84-67(103)58-73-27-31-86(58)3/h14-17,27,31-41,48H,10-13,18-26,28-30H2,1-9H3,(H,71,95)(H,72,94)(H,74,98)(H,75,102)(H,76,97)(H,77,100)(H,78,99)(H,79,101)(H,80,104)(H,81,96)(H,84,103)/t48-/m1/s1
InChIKeyONMLDEZSEUDARW-QSCHNALKSA-N
XLogP3.75
TPSA399.76 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.50
LogP ≤ 53.75
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

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

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Related Compounds

Tallimustine
CID 65924
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CID 6918104
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylimidazole-2-carboxamide;hydrochloride
CID 45264049
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-benzimidazole-2-carboxamide;hydrochloride
CID 136179520
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 9810778
N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 25263036
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride
CID 45263797
4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
CID 71770198
4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
CID 71770323
4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[5-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 71770324
4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
CID 118729216
N-[5-[[(3R)-3-amino-4-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
CID 118729217

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The IUPAC name of N-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (CID 24978540) is N-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.
What is the SMILES notation for N-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The canonical SMILES for N-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@@H](CCNC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)NC(=O)c5nc(NC(=O)CCNC(=O)c6nc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of N-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The InChIKey is ONMLDEZSEUDARW-QSCHNALKSA-N. The full InChI is InChI=1S/C68H87Cl2N23O11/c1-85(2)28-11-23-71-56(95)19-25-74-62(98)49-32-44(37-87(49)4)77-64(100)51-34-46(39-89(51)6)79-65(101)52-35-45(38-90(52)7)78-63(99)50-33-43(36-88(50)5)76-61(97)48(18-24-72-55(94)13-10-12-42-14-16-47(17-15-42)93(29-21-69)30-22-70)80-68(104)60-82-53(40-92(60)9)81-57(96)20-26-75-66(102)59-83-54(41-91(59)8)84-67(103)58-73-27-31-86(58)3/h14-17,27,31-41,48H,10-13,18-26,28-30H2,1-9H3,(H,71,95)(H,72,94)(H,74,98)(H,75,102)(H,76,97)(H,77,100)(H,78,99)(H,79,101)(H,80,104)(H,81,96)(H,84,103)/t48-/m1/s1.
What are the key properties of N-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
N-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 1473.50 g/mol, XLogP of 3.75, 37 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-1-oxobutan-2-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 24978540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).