N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

C29H33ClN6O4 — CID 59655061

IUPACN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
SMILESCc1cc(C(=O)N[C@@H](CCC(=O)N2CCN(C)C(=O)C2)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C29H33ClN6O4/c1-18-15-19(5-7-21(18)29(40)35-11-3-4-12-35)28(39)33-23(27-31-22-8-6-20(30)16-24(22)32-27)9-10-25(37)36-14-13-34(2)26(38)17-36/h5-8,15-16,23H,3-4,9-14,17H2,1-2H3,(H,31,32)(H,33,39)/t23-/m0/s1
InChIKeyBZJVWPCAHQOGHY-QHCPKHFHSA-N
MW565.07 g/mol
LogP3.31
Rot. Bonds7

About N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 59655061) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
PubChem CID59655061
Molecular FormulaC29H33ClN6O4
Molecular Weight565.07 g/mol
Exact Mass564.23
IUPAC NameN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
SMILESCc1cc(C(=O)N[C@@H](CCC(=O)N2CCN(C)C(=O)C2)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C29H33ClN6O4/c1-18-15-19(5-7-21(18)29(40)35-11-3-4-12-35)28(39)33-23(27-31-22-8-6-20(30)16-24(22)32-27)9-10-25(37)36-14-13-34(2)26(38)17-36/h5-8,15-16,23H,3-4,9-14,17H2,1-2H3,(H,31,32)(H,33,39)/t23-/m0/s1
InChIKeyBZJVWPCAHQOGHY-QHCPKHFHSA-N
XLogP3.31
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.07
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (CID 59655061) is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is Cc1cc(C(=O)N[C@@H](CCC(=O)N2CCN(C)C(=O)C2)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1.
What is the InChIKey of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is BZJVWPCAHQOGHY-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33ClN6O4/c1-18-15-19(5-7-21(18)29(40)35-11-3-4-12-35)28(39)33-23(27-31-22-8-6-20(30)16-24(22)32-27)9-10-25(37)36-14-13-34(2)26(38)17-36/h5-8,15-16,23H,3-4,9-14,17H2,1-2H3,(H,31,32)(H,33,39)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 565.07 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-4-(4-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 59655061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).