4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C78H80ClN25O14 — CID 46229662

IUPAC4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC(=O)N[C@@H](CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)c5cc(NC(=O)c6nc(NC(C)=O)cn6C)cn5C)cn4C)cn3C)C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5ccc6[nH]c(C(=O)N7CC(CCl)c8c7cc(O)c7ccccc87)cc6c5)n(C)c4)n3)n(C)c2)n(C)c1
InChIInChI=1S/C78H80ClN25O14/c1-39(105)82-44-23-57(98(5)31-44)73(113)85-45-24-55(96(3)32-45)71(111)81-20-18-64(108)90-52(17-19-80-70(110)56-25-46(33-97(56)4)86-77(117)68-93-63(38-103(68)10)95-74(114)59-27-48(35-100(59)7)88-75(115)66-91-61(36-101(66)8)83-40(2)106)69(109)94-62-37-102(9)67(92-62)76(116)87-47-26-58(99(6)34-47)72(112)84-43-15-16-51-41(21-43)22-53(89-51)78(118)104-30-42(29-79)65-50-14-12-11-13-49(50)60(107)28-54(65)104/h11-16,21-28,31-38,42,52,89,107H,17-20,29-30H2,1-10H3,(H,80,110)(H,81,111)(H,82,105)(H,83,106)(H,84,112)(H,85,113)(H,86,117)(H,87,116)(H,88,115)(H,90,108)(H,94,109)(H,95,114)/t42?,52-/m0/s1
InChIKeyYJQYXGFUYIRVEE-AAUQJKPBSA-N
MW1627.11 g/mol
LogP6.40
Rot. Bonds27

About 4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 46229662) has the molecular formula C78H80ClN25O14 and a molecular weight of 1627.11 g/mol. Its IUPAC name is 4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID46229662
Molecular FormulaC78H80ClN25O14
Molecular Weight1627.11 g/mol
Exact Mass1625.60
IUPAC Name4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC(=O)N[C@@H](CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)c5cc(NC(=O)c6nc(NC(C)=O)cn6C)cn5C)cn4C)cn3C)C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5ccc6[nH]c(C(=O)N7CC(CCl)c8c7cc(O)c7ccccc87)cc6c5)n(C)c4)n3)n(C)c2)n(C)c1
InChIInChI=1S/C78H80ClN25O14/c1-39(105)82-44-23-57(98(5)31-44)73(113)85-45-24-55(96(3)32-45)71(111)81-20-18-64(108)90-52(17-19-80-70(110)56-25-46(33-97(56)4)86-77(117)68-93-63(38-103(68)10)95-74(114)59-27-48(35-100(59)7)88-75(115)66-91-61(36-101(66)8)83-40(2)106)69(109)94-62-37-102(9)67(92-62)76(116)87-47-26-58(99(6)34-47)72(112)84-43-15-16-51-41(21-43)22-53(89-51)78(118)104-30-42(29-79)65-50-14-12-11-13-49(50)60(107)28-54(65)104/h11-16,21-28,31-38,42,52,89,107H,17-20,29-30H2,1-10H3,(H,80,110)(H,81,111)(H,82,105)(H,83,106)(H,84,112)(H,85,113)(H,86,117)(H,87,116)(H,88,115)(H,90,108)(H,94,109)(H,95,114)/t42?,52-/m0/s1
InChIKeyYJQYXGFUYIRVEE-AAUQJKPBSA-N
XLogP6.40
TPSA483.64 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001627.11
LogP ≤ 56.40
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-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-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 46229662) is 4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC(=O)N[C@@H](CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)c5cc(NC(=O)c6nc(NC(C)=O)cn6C)cn5C)cn4C)cn3C)C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5ccc6[nH]c(C(=O)N7CC(CCl)c8c7cc(O)c7ccccc87)cc6c5)n(C)c4)n3)n(C)c2)n(C)c1.
What is the InChIKey of 4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is YJQYXGFUYIRVEE-AAUQJKPBSA-N. The full InChI is InChI=1S/C78H80ClN25O14/c1-39(105)82-44-23-57(98(5)31-44)73(113)85-45-24-55(96(3)32-45)71(111)81-20-18-64(108)90-52(17-19-80-70(110)56-25-46(33-97(56)4)86-77(117)68-93-63(38-103(68)10)95-74(114)59-27-48(35-100(59)7)88-75(115)66-91-61(36-101(66)8)83-40(2)106)69(109)94-62-37-102(9)67(92-62)76(116)87-47-26-58(99(6)34-47)72(112)84-43-15-16-51-41(21-43)22-53(89-51)78(118)104-30-42(29-79)65-50-14-12-11-13-49(50)60(107)28-54(65)104/h11-16,21-28,31-38,42,52,89,107H,17-20,29-30H2,1-10H3,(H,80,110)(H,81,111)(H,82,105)(H,83,106)(H,84,112)(H,85,113)(H,86,117)(H,87,116)(H,88,115)(H,90,108)(H,94,109)(H,95,114)/t42?,52-/m0/s1.
What are the key properties of 4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1627.11 g/mol, XLogP of 6.40, 27 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[5-[[2-[[5-[[(3S)-3-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 46229662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).