4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide

C75H79ClN24O14 — CID 46229663

IUPAC4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-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)CCNC(=O)c5nc(NC(C)=O)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/C75H79ClN24O14/c1-38(101)80-43-24-55(95(5)31-43)71(110)83-44-25-53(93(3)32-44)69(108)78-20-17-61(104)87-50(16-19-77-68(107)54-26-45(33-94(54)4)84-73(112)65-90-59(36-98(65)8)88-62(105)18-21-79-72(111)64-89-58(35-97(64)7)81-39(2)102)67(106)92-60-37-99(9)66(91-60)74(113)85-46-27-56(96(6)34-46)70(109)82-42-14-15-49-40(22-42)23-51(86-49)75(114)100-30-41(29-76)63-48-13-11-10-12-47(48)57(103)28-52(63)100/h10-15,22-28,31-37,41,50,86,103H,16-21,29-30H2,1-9H3,(H,77,107)(H,78,108)(H,79,111)(H,80,101)(H,81,102)(H,82,109)(H,83,110)(H,84,112)(H,85,113)(H,87,104)(H,88,105)(H,92,106)/t41?,50-/m0/s1
InChIKeyHXWUKXYKZPQWEZ-GUJCARCISA-N
MW1576.06 g/mol
LogP5.31
Rot. Bonds28

About 4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide (PubChem CID 46229663) has the molecular formula C75H79ClN24O14 and a molecular weight of 1576.06 g/mol. Its IUPAC name is 4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
PubChem CID46229663
Molecular FormulaC75H79ClN24O14
Molecular Weight1576.06 g/mol
Exact Mass1574.59
IUPAC Name4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-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)CCNC(=O)c5nc(NC(C)=O)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/C75H79ClN24O14/c1-38(101)80-43-24-55(95(5)31-43)71(110)83-44-25-53(93(3)32-44)69(108)78-20-17-61(104)87-50(16-19-77-68(107)54-26-45(33-94(54)4)84-73(112)65-90-59(36-98(65)8)88-62(105)18-21-79-72(111)64-89-58(35-97(64)7)81-39(2)102)67(106)92-60-37-99(9)66(91-60)74(113)85-46-27-56(96(6)34-46)70(109)82-42-14-15-49-40(22-42)23-51(86-49)75(114)100-30-41(29-76)63-48-13-11-10-12-47(48)57(103)28-52(63)100/h10-15,22-28,31-37,41,50,86,103H,16-21,29-30H2,1-9H3,(H,77,107)(H,78,108)(H,79,111)(H,80,101)(H,81,102)(H,82,109)(H,83,110)(H,84,112)(H,85,113)(H,87,104)(H,88,105)(H,92,106)/t41?,50-/m0/s1
InChIKeyHXWUKXYKZPQWEZ-GUJCARCISA-N
XLogP5.31
TPSA478.71 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001576.06
LogP ≤ 55.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide (CID 46229663) is 4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-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)CCNC(=O)c5nc(NC(C)=O)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-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The InChIKey is HXWUKXYKZPQWEZ-GUJCARCISA-N. The full InChI is InChI=1S/C75H79ClN24O14/c1-38(101)80-43-24-55(95(5)31-43)71(110)83-44-25-53(93(3)32-44)69(108)78-20-17-61(104)87-50(16-19-77-68(107)54-26-45(33-94(54)4)84-73(112)65-90-59(36-98(65)8)88-62(105)18-21-79-72(111)64-89-58(35-97(64)7)81-39(2)102)67(106)92-60-37-99(9)66(91-60)74(113)85-46-27-56(96(6)34-46)70(109)82-42-14-15-49-40(22-42)23-51(86-49)75(114)100-30-41(29-76)63-48-13-11-10-12-47(48)57(103)28-52(63)100/h10-15,22-28,31-37,41,50,86,103H,16-21,29-30H2,1-9H3,(H,77,107)(H,78,108)(H,79,111)(H,80,101)(H,81,102)(H,82,109)(H,83,110)(H,84,112)(H,85,113)(H,87,104)(H,88,105)(H,92,106)/t41?,50-/m0/s1.
What are the key properties of 4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide has a molecular weight of 1576.06 g/mol, XLogP of 5.31, 28 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[3-[[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]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 46229663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).