N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide

C30H35ClN6O4 — CID 59655042

IUPACN-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CCCCNC(=O)C2CCC(=O)N2)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C30H35ClN6O4/c1-18-16-19(7-9-21(18)30(41)37-14-4-5-15-37)28(39)36-23(27-34-22-10-8-20(31)17-25(22)35-27)6-2-3-13-32-29(40)24-11-12-26(38)33-24/h7-10,16-17,23-24H,2-6,11-15H2,1H3,(H,32,40)(H,33,38)(H,34,35)(H,36,39)/t23-,24?/m0/s1
InChIKeyBKNSCVVTCHFSDA-UXMRNZNESA-N
MW579.10 g/mol
LogP3.80
Rot. Bonds10

About N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide

N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 59655042) has the molecular formula C30H35ClN6O4 and a molecular weight of 579.10 g/mol. Its IUPAC name is N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID59655042
Molecular FormulaC30H35ClN6O4
Molecular Weight579.10 g/mol
Exact Mass578.24
IUPAC NameN-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CCCCNC(=O)C2CCC(=O)N2)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C30H35ClN6O4/c1-18-16-19(7-9-21(18)30(41)37-14-4-5-15-37)28(39)36-23(27-34-22-10-8-20(31)17-25(22)35-27)6-2-3-13-32-29(40)24-11-12-26(38)33-24/h7-10,16-17,23-24H,2-6,11-15H2,1H3,(H,32,40)(H,33,38)(H,34,35)(H,36,39)/t23-,24?/m0/s1
InChIKeyBKNSCVVTCHFSDA-UXMRNZNESA-N
XLogP3.80
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.10
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide (CID 59655042) is N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(C(=O)N[C@@H](CCCCNC(=O)C2CCC(=O)N2)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1.
What is the InChIKey of N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is BKNSCVVTCHFSDA-UXMRNZNESA-N. The full InChI is InChI=1S/C30H35ClN6O4/c1-18-16-19(7-9-21(18)30(41)37-14-4-5-15-37)28(39)36-23(27-34-22-10-8-20(31)17-25(22)35-27)6-2-3-13-32-29(40)24-11-12-26(38)33-24/h7-10,16-17,23-24H,2-6,11-15H2,1H3,(H,32,40)(H,33,38)(H,34,35)(H,36,39)/t23-,24?/m0/s1.
What are the key properties of N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide?
N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 579.10 g/mol, XLogP of 3.80, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-(6-chloro-1H-benzimidazol-2-yl)-5-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]pentyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 59655042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).