[(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

C58H67BrN12O10 — CID 59314497

IUPAC[(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
SMILESCC(C)C(NCC(=O)NCCNC(=O)OCc1ccccc1)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C58H67BrN12O10/c1-35(2)51(64-32-49(72)61-22-23-63-57(78)80-34-36-10-5-4-6-11-36)54(75)68-45(14-9-21-62-56(60)77)53(74)65-40-17-15-37(16-18-40)52(73)66-41-19-20-44-38(28-41)29-46(67-44)55(76)71-33-39(31-59)50-43-13-8-7-12-42(43)48(30-47(50)71)81-58(79)70-26-24-69(3)25-27-70/h4-8,10-13,15-20,28-30,35,39,45,51,64,67H,9,14,21-27,31-34H2,1-3H3,(H,61,72)(H,63,78)(H,65,74)(H,66,73)(H,68,75)(H3,60,62,77)/t39-,45?,51?/m1/s1
InChIKeyQMWIHAWDZBSJIN-GQJDMRERSA-N
MW1172.15 g/mol
LogP5.99
Rot. Bonds22

About [(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

[(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 (PubChem CID 59314497) has the molecular formula C58H67BrN12O10 and a molecular weight of 1172.15 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59314497
Molecular FormulaC58H67BrN12O10
Molecular Weight1172.15 g/mol
Exact Mass1170.43
IUPAC Name[(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
SMILESCC(C)C(NCC(=O)NCCNC(=O)OCc1ccccc1)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C58H67BrN12O10/c1-35(2)51(64-32-49(72)61-22-23-63-57(78)80-34-36-10-5-4-6-11-36)54(75)68-45(14-9-21-62-56(60)77)53(74)65-40-17-15-37(16-18-40)52(73)66-41-19-20-44-38(28-41)29-46(67-44)55(76)71-33-39(31-59)50-43-13-8-7-12-42(43)48(30-47(50)71)81-58(79)70-26-24-69(3)25-27-70/h4-8,10-13,15-20,28-30,35,39,45,51,64,67H,9,14,21-27,31-34H2,1-3H3,(H,61,72)(H,63,78)(H,65,74)(H,66,73)(H,68,75)(H3,60,62,77)/t39-,45?,51?/m1/s1
InChIKeyQMWIHAWDZBSJIN-GQJDMRERSA-N
XLogP5.99
TPSA290.76 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001172.15
LogP ≤ 55.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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)-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)-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)-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
[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-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
[4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
CID 89399490
[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
[(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
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(ethylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
CID 58069444
[(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 158079107
[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)-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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C(NCC(=O)NCCNC(=O)OCc1ccccc1)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.
What is the InChIKey of [(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?
The InChIKey is QMWIHAWDZBSJIN-GQJDMRERSA-N. The full InChI is InChI=1S/C58H67BrN12O10/c1-35(2)51(64-32-49(72)61-22-23-63-57(78)80-34-36-10-5-4-6-11-36)54(75)68-45(14-9-21-62-56(60)77)53(74)65-40-17-15-37(16-18-40)52(73)66-41-19-20-44-38(28-41)29-46(67-44)55(76)71-33-39(31-59)50-43-13-8-7-12-42(43)48(30-47(50)71)81-58(79)70-26-24-69(3)25-27-70/h4-8,10-13,15-20,28-30,35,39,45,51,64,67H,9,14,21-27,31-34H2,1-3H3,(H,61,72)(H,63,78)(H,65,74)(H,66,73)(H,68,75)(H3,60,62,77)/t39-,45?,51?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1172.15 g/mol, XLogP of 5.99, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59314497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).