[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C56H67ClN12O10S — CID 89034560

IUPAC[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCC(C)[C@H](NCCNC(=O)CCCN1C(=O)CC(S)C1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C56H67ClN12O10S/c1-32(2)49(60-20-19-59-46(70)11-7-21-68-47(71)29-45(80)54(68)76)52(74)65-41(10-6-18-61-55(58)77)51(73)62-36-14-12-33(13-15-36)50(72)63-37-16-17-40-34(26-37)27-42(64-40)53(75)69-31-35(30-57)48-39-9-5-4-8-38(39)44(28-43(48)69)79-56(78)67-24-22-66(3)23-25-67/h4-5,8-9,12-17,26-28,32,35,41,45,49,60,64,80H,6-7,10-11,18-25,29-31H2,1-3H3,(H,59,70)(H,62,73)(H,63,72)(H,65,74)(H3,58,61,77)/t35-,41+,45?,49+/m1/s1
InChIKeyLXWHQJOELAMYTM-ZNSUOBMGSA-N
MW1135.75 g/mol
LogP4.74
Rot. Bonds22

About [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 89034560) has the molecular formula C56H67ClN12O10S and a molecular weight of 1135.75 g/mol. Its IUPAC name is [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
PubChem CID89034560
Molecular FormulaC56H67ClN12O10S
Molecular Weight1135.75 g/mol
Exact Mass1134.45
IUPAC Name[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCC(C)[C@H](NCCNC(=O)CCCN1C(=O)CC(S)C1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C56H67ClN12O10S/c1-32(2)49(60-20-19-59-46(70)11-7-21-68-47(71)29-45(80)54(68)76)52(74)65-41(10-6-18-61-55(58)77)51(73)62-36-14-12-33(13-15-36)50(72)63-37-16-17-40-34(26-37)27-42(64-40)53(75)69-31-35(30-57)48-39-9-5-4-8-38(39)44(28-43(48)69)79-56(78)67-24-22-66(3)23-25-67/h4-5,8-9,12-17,26-28,32,35,41,45,49,60,64,80H,6-7,10-11,18-25,29-31H2,1-3H3,(H,59,70)(H,62,73)(H,63,72)(H,65,74)(H3,58,61,77)/t35-,41+,45?,49+/m1/s1
InChIKeyLXWHQJOELAMYTM-ZNSUOBMGSA-N
XLogP4.74
TPSA289.81 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.75
LogP ≤ 54.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

[3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 88896334
[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 86342939
[(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 59360059
[(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 89175302
[(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 89256806
[(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 59366258
[(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 59314497
(1S,2R,3S,4R,5S)-5-[[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 89399592
[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 89399359
[(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 89256813
[(1S)-3-[5-[[4-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 143786312
[3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane
CID 143797533

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 89034560) is [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CC(C)[C@H](NCCNC(=O)CCCN1C(=O)CC(S)C1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.
What is the InChIKey of [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is LXWHQJOELAMYTM-ZNSUOBMGSA-N. The full InChI is InChI=1S/C56H67ClN12O10S/c1-32(2)49(60-20-19-59-46(70)11-7-21-68-47(71)29-45(80)54(68)76)52(74)65-41(10-6-18-61-55(58)77)51(73)62-36-14-12-33(13-15-36)50(72)63-37-16-17-40-34(26-37)27-42(64-40)53(75)69-31-35(30-57)48-39-9-5-4-8-38(39)44(28-43(48)69)79-56(78)67-24-22-66(3)23-25-67/h4-5,8-9,12-17,26-28,32,35,41,45,49,60,64,80H,6-7,10-11,18-25,29-31H2,1-3H3,(H,59,70)(H,62,73)(H,63,72)(H,65,74)(H3,58,61,77)/t35-,41+,45?,49+/m1/s1.
What are the key properties of [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1135.75 g/mol, XLogP of 4.74, 22 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 89034560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).