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

C29H33ClN6O4 — CID 59655275

IUPAC(2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CCC(=O)N2CCC[C@H]2C(N)=O)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C29H33ClN6O4/c1-17-15-18(6-8-20(17)29(40)35-12-2-3-13-35)28(39)34-22(27-32-21-9-7-19(30)16-23(21)33-27)10-11-25(37)36-14-4-5-24(36)26(31)38/h6-9,15-16,22,24H,2-5,10-14H2,1H3,(H2,31,38)(H,32,33)(H,34,39)/t22-,24-/m0/s1
InChIKeyRGICTAUTVPAWLX-UPVQGACJSA-N
MW565.07 g/mol
LogP3.49
Rot. Bonds8

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

(2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 59655275) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is (2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID59655275
Molecular FormulaC29H33ClN6O4
Molecular Weight565.07 g/mol
Exact Mass564.23
IUPAC Name(2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CCC(=O)N2CCC[C@H]2C(N)=O)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C29H33ClN6O4/c1-17-15-18(6-8-20(17)29(40)35-12-2-3-13-35)28(39)34-22(27-32-21-9-7-19(30)16-23(21)33-27)10-11-25(37)36-14-4-5-24(36)26(31)38/h6-9,15-16,22,24H,2-5,10-14H2,1H3,(H2,31,38)(H,32,33)(H,34,39)/t22-,24-/m0/s1
InChIKeyRGICTAUTVPAWLX-UPVQGACJSA-N
XLogP3.49
TPSA141.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.07
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 59655275) is (2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide is Cc1cc(C(=O)N[C@@H](CCC(=O)N2CCC[C@H]2C(N)=O)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1.
What is the InChIKey of (2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RGICTAUTVPAWLX-UPVQGACJSA-N. The full InChI is InChI=1S/C29H33ClN6O4/c1-17-15-18(6-8-20(17)29(40)35-12-2-3-13-35)28(39)34-22(27-32-21-9-7-19(30)16-23(21)33-27)10-11-25(37)36-14-4-5-24(36)26(31)38/h6-9,15-16,22,24H,2-5,10-14H2,1H3,(H2,31,38)(H,32,33)(H,34,39)/t22-,24-/m0/s1.
What are the key properties of (2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 565.07 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59655275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).