2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid

C53H57ClN8O12S — CID 134607201

IUPAC2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid
SMILESCc1csc2c(C3CN(C(=O)CCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)CCN3C(=O)O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C53H57ClN8O12S/c1-32-31-75-50-37(27-42-49(48(32)50)35(28-54)29-62(42)52(68)41-26-34-24-36(6-7-39(34)58-41)56-51(67)40-25-33-4-2-3-5-38(33)57-40)43-30-59(14-15-60(43)53(69)70)45(64)11-16-71-18-20-73-22-23-74-21-19-72-17-12-55-44(63)10-13-61-46(65)8-9-47(61)66/h2-9,24-27,31,35,43,57-58H,10-23,28-30H2,1H3,(H,55,63)(H,56,67)(H,69,70)/t35-,43?/m1/s1
InChIKeyZZLQGELOPGLYEM-VIFFVDDJSA-N
MW1065.60 g/mol
LogP6.16
Rot. Bonds23

About 2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid

2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid (PubChem CID 134607201) has the molecular formula C53H57ClN8O12S and a molecular weight of 1065.60 g/mol. Its IUPAC name is 2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid
PubChem CID134607201
Molecular FormulaC53H57ClN8O12S
Molecular Weight1065.60 g/mol
Exact Mass1064.35
IUPAC Name2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid
SMILESCc1csc2c(C3CN(C(=O)CCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)CCN3C(=O)O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C53H57ClN8O12S/c1-32-31-75-50-37(27-42-49(48(32)50)35(28-54)29-62(42)52(68)41-26-34-24-36(6-7-39(34)58-41)56-51(67)40-25-33-4-2-3-5-38(33)57-40)43-30-59(14-15-60(43)53(69)70)45(64)11-16-71-18-20-73-22-23-74-21-19-72-17-12-55-44(63)10-13-61-46(65)8-9-47(61)66/h2-9,24-27,31,35,43,57-58H,10-23,28-30H2,1H3,(H,55,63)(H,56,67)(H,69,70)/t35-,43?/m1/s1
InChIKeyZZLQGELOPGLYEM-VIFFVDDJSA-N
XLogP6.16
TPSA245.24 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.60
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate
CID 147468860
[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate
CID 118641873
[(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 91157095
N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 155178479
N-[2-[(1S)-5-aminooxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 143806643
[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate
CID 10555418
[(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
[1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 143786301
[(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 126492538
[8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-3a,7,8,8b-tetrahydrothieno[3,2-e]indol-4-yl] piperazine-1-carboxylate
CID 123840503
[(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-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 126648107

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid (CID 134607201) is 2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid is Cc1csc2c(C3CN(C(=O)CCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)CCN3C(=O)O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1.
What is the InChIKey of 2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid?
The InChIKey is ZZLQGELOPGLYEM-VIFFVDDJSA-N. The full InChI is InChI=1S/C53H57ClN8O12S/c1-32-31-75-50-37(27-42-49(48(32)50)35(28-54)29-62(42)52(68)41-26-34-24-36(6-7-39(34)58-41)56-51(67)40-25-33-4-2-3-5-38(33)57-40)43-30-59(14-15-60(43)53(69)70)45(64)11-16-71-18-20-73-22-23-74-21-19-72-17-12-55-44(63)10-13-61-46(65)8-9-47(61)66/h2-9,24-27,31,35,43,57-58H,10-23,28-30H2,1H3,(H,55,63)(H,56,67)(H,69,70)/t35-,43?/m1/s1.
What are the key properties of 2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid?
2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid has a molecular weight of 1065.60 g/mol, XLogP of 6.16, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134607201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).