4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide

C46H48N10O9 — CID 143718772

IUPAC4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide
SMILESNC(=O)NCCC[C@H](NC(=O)CNCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4CCc5c4cc(O)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C46H48N10O9/c47-46(65)50-18-3-7-35(54-40(59)26-48-19-20-49-39(58)8-4-21-56-41(60)15-16-42(56)61)44(63)51-29-11-9-27(10-12-29)43(62)52-30-13-14-34-28(23-30)24-36(53-34)45(64)55-22-17-32-31-5-1-2-6-33(31)38(57)25-37(32)55/h1-2,5-6,9-16,23-25,35,48,53,57H,3-4,7-8,17-22,26H2,(H,49,58)(H,51,63)(H,52,62)(H,54,59)(H3,47,50,65)/t35-/m0/s1
InChIKeyKRRCRUASWWVXPE-DHUJRADRSA-N
MW884.95 g/mol
LogP2.76
Rot. Bonds19

About 4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide

4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide (PubChem CID 143718772) has the molecular formula C46H48N10O9 and a molecular weight of 884.95 g/mol. Its IUPAC name is 4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide
PubChem CID143718772
Molecular FormulaC46H48N10O9
Molecular Weight884.95 g/mol
Exact Mass884.36
IUPAC Name4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide
SMILESNC(=O)NCCC[C@H](NC(=O)CNCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4CCc5c4cc(O)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C46H48N10O9/c47-46(65)50-18-3-7-35(54-40(59)26-48-19-20-49-39(58)8-4-21-56-41(60)15-16-42(56)61)44(63)51-29-11-9-27(10-12-29)43(62)52-30-13-14-34-28(23-30)24-36(53-34)45(64)55-22-17-32-31-5-1-2-6-33(31)38(57)25-37(32)55/h1-2,5-6,9-16,23-25,35,48,53,57H,3-4,7-8,17-22,26H2,(H,49,58)(H,51,63)(H,52,62)(H,54,59)(H3,47,50,65)/t35-/m0/s1
InChIKeyKRRCRUASWWVXPE-DHUJRADRSA-N
XLogP2.76
TPSA277.26 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.95
LogP ≤ 52.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide with MolForge

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Related Compounds

[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
[(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
[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
[3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 143718817
(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-(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
[3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea
CID 143689628
[(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
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl]-dimethylazanium
CID 139035080
[(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)-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
[(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 157459717

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide?
The IUPAC name of 4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide (CID 143718772) is 4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide is NC(=O)NCCC[C@H](NC(=O)CNCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4CCc5c4cc(O)c4ccccc54)cc3c2)cc1.
What is the InChIKey of 4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide?
The InChIKey is KRRCRUASWWVXPE-DHUJRADRSA-N. The full InChI is InChI=1S/C46H48N10O9/c47-46(65)50-18-3-7-35(54-40(59)26-48-19-20-49-39(58)8-4-21-56-41(60)15-16-42(56)61)44(63)51-29-11-9-27(10-12-29)43(62)52-30-13-14-34-28(23-30)24-36(53-34)45(64)55-22-17-32-31-5-1-2-6-33(31)38(57)25-37(32)55/h1-2,5-6,9-16,23-25,35,48,53,57H,3-4,7-8,17-22,26H2,(H,49,58)(H,51,63)(H,52,62)(H,54,59)(H3,47,50,65)/t35-/m0/s1.
What are the key properties of 4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide?
4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide has a molecular weight of 884.95 g/mol, XLogP of 2.76, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]-N-[2-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)-1H-indol-5-yl]benzamide is sourced from PubChem (CID 143718772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).