(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid

C51H54N8O10 — CID 59314489

IUPAC(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid
SMILESCC[C@@H]1CN(C(=O)c2cc3cc(NC(=O)c4ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN5C(=O)C=CC5=O)cc4)ccc3[nH]2)c2cc(OC(=O)N3CCN(C)CC3)c3ccccc3c21
InChIInChI=1S/C51H54N8O10/c1-3-31-30-59(41-29-42(36-9-6-7-10-37(36)47(31)41)69-51(68)57-25-23-56(2)24-26-57)50(67)40-28-33-27-35(16-17-38(33)54-40)53-48(65)32-12-14-34(15-13-32)52-49(66)39(18-21-46(63)64)55-43(60)11-5-4-8-22-58-44(61)19-20-45(58)62/h6-7,9-10,12-17,19-20,27-29,31,39,54H,3-5,8,11,18,21-26,30H2,1-2H3,(H,52,66)(H,53,65)(H,55,60)(H,63,64)/t31-,39+/m1/s1
InChIKeyJILZRIVQWYZZLP-FADDAYQUSA-N
MW939.04 g/mol
LogP6.25
Rot. Bonds17

About (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid

(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid (PubChem CID 59314489) has the molecular formula C51H54N8O10 and a molecular weight of 939.04 g/mol. Its IUPAC name is (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid
PubChem CID59314489
Molecular FormulaC51H54N8O10
Molecular Weight939.04 g/mol
Exact Mass938.40
IUPAC Name(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid
SMILESCC[C@@H]1CN(C(=O)c2cc3cc(NC(=O)c4ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN5C(=O)C=CC5=O)cc4)ccc3[nH]2)c2cc(OC(=O)N3CCN(C)CC3)c3ccccc3c21
InChIInChI=1S/C51H54N8O10/c1-3-31-30-59(41-29-42(36-9-6-7-10-37(36)47(31)41)69-51(68)57-25-23-56(2)24-26-57)50(67)40-28-33-27-35(16-17-38(33)54-40)53-48(65)32-12-14-34(15-13-32)52-49(66)39(18-21-46(63)64)55-43(60)11-5-4-8-22-58-44(61)19-20-45(58)62/h6-7,9-10,12-17,19-20,27-29,31,39,54H,3-5,8,11,18,21-26,30H2,1-2H3,(H,52,66)(H,53,65)(H,55,60)(H,63,64)/t31-,39+/m1/s1
InChIKeyJILZRIVQWYZZLP-FADDAYQUSA-N
XLogP6.25
TPSA230.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.04
LogP ≤ 56.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid (CID 59314489) is (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid is CC[C@@H]1CN(C(=O)c2cc3cc(NC(=O)c4ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN5C(=O)C=CC5=O)cc4)ccc3[nH]2)c2cc(OC(=O)N3CCN(C)CC3)c3ccccc3c21.
What is the InChIKey of (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid?
The InChIKey is JILZRIVQWYZZLP-FADDAYQUSA-N. The full InChI is InChI=1S/C51H54N8O10/c1-3-31-30-59(41-29-42(36-9-6-7-10-37(36)47(31)41)69-51(68)57-25-23-56(2)24-26-57)50(67)40-28-33-27-35(16-17-38(33)54-40)53-48(65)32-12-14-34(15-13-32)52-49(66)39(18-21-46(63)64)55-43(60)11-5-4-8-22-58-44(61)19-20-45(58)62/h6-7,9-10,12-17,19-20,27-29,31,39,54H,3-5,8,11,18,21-26,30H2,1-2H3,(H,52,66)(H,53,65)(H,55,60)(H,63,64)/t31-,39+/m1/s1.
What are the key properties of (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid?
(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid has a molecular weight of 939.04 g/mol, XLogP of 6.25, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[4-[[2-[(1S)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 59314489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).