N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

C30H34N8O3 — CID 15886357

IUPACN-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C30H34N8O3/c1-19(23-17-33-24-7-3-2-6-22(23)24)27(28(39)32-13-10-20-16-31-18-34-20)36-29(40)37-14-11-21(12-15-37)38-26-9-5-4-8-25(26)35-30(38)41/h2-9,16-19,21,27,33H,10-15H2,1H3,(H,31,34)(H,32,39)(H,35,41)(H,36,40)/t19-,27+/m0/s1
InChIKeyQBTBVJVGGYJPMN-UZTOHYMASA-N
MW554.66 g/mol
LogP3.41
Rot. Bonds8

About N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 15886357) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
PubChem CID15886357
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC NameN-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C30H34N8O3/c1-19(23-17-33-24-7-3-2-6-22(23)24)27(28(39)32-13-10-20-16-31-18-34-20)36-29(40)37-14-11-21(12-15-37)38-26-9-5-4-8-25(26)35-30(38)41/h2-9,16-19,21,27,33H,10-15H2,1H3,(H,31,34)(H,32,39)(H,35,41)(H,36,40)/t19-,27+/m0/s1
InChIKeyQBTBVJVGGYJPMN-UZTOHYMASA-N
XLogP3.41
TPSA143.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 15886357) is N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)NCCc1cnc[nH]1.
What is the InChIKey of N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The InChIKey is QBTBVJVGGYJPMN-UZTOHYMASA-N. The full InChI is InChI=1S/C30H34N8O3/c1-19(23-17-33-24-7-3-2-6-22(23)24)27(28(39)32-13-10-20-16-31-18-34-20)36-29(40)37-14-11-21(12-15-37)38-26-9-5-4-8-25(26)35-30(38)41/h2-9,16-19,21,27,33H,10-15H2,1H3,(H,31,34)(H,32,39)(H,35,41)(H,36,40)/t19-,27+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide has a molecular weight of 554.66 g/mol, XLogP of 3.41, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 15886357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).