(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide

C39H38N6O4 — CID 66833562

IUPAC(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C39H38N6O4/c46-35(23-26-9-3-1-4-10-26)44-21-7-13-33(44)38(48)40-29-17-15-28(16-18-29)37-42-31-20-19-30(25-32(31)43-37)41-39(49)34-14-8-22-45(34)36(47)24-27-11-5-2-6-12-27/h1-6,9-12,15-20,25,33-34H,7-8,13-14,21-24H2,(H,40,48)(H,41,49)(H,42,43)/t33-,34-/m0/s1
InChIKeyPADLXATYXKWKTJ-HEVIKAOCSA-N
MW654.77 g/mol
LogP5.57
Rot. Bonds9

About (2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 66833562) has the molecular formula C39H38N6O4 and a molecular weight of 654.77 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID66833562
Molecular FormulaC39H38N6O4
Molecular Weight654.77 g/mol
Exact Mass654.30
IUPAC Name(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C39H38N6O4/c46-35(23-26-9-3-1-4-10-26)44-21-7-13-33(44)38(48)40-29-17-15-28(16-18-29)37-42-31-20-19-30(25-32(31)43-37)41-39(49)34-14-8-22-45(34)36(47)24-27-11-5-2-6-12-27/h1-6,9-12,15-20,25,33-34H,7-8,13-14,21-24H2,(H,40,48)(H,41,49)(H,42,43)/t33-,34-/m0/s1
InChIKeyPADLXATYXKWKTJ-HEVIKAOCSA-N
XLogP5.57
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2-phenylacetyl)-N-[4-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]pyrrolidine-2-carboxamide
CID 59450033
(2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 167225416
2-phenyl-N-[2-[4-[6-[(2-phenylacetyl)amino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]acetamide
CID 3106744
(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58533068
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
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CID 58315973
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CID 123855362
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(2S)-1-(1-hydroxy-2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 155062884
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CID 58768832
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CID 91593146

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 66833562) is (2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is PADLXATYXKWKTJ-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H38N6O4/c46-35(23-26-9-3-1-4-10-26)44-21-7-13-33(44)38(48)40-29-17-15-28(16-18-29)37-42-31-20-19-30(25-32(31)43-37)41-39(49)34-14-8-22-45(34)36(47)24-27-11-5-2-6-12-27/h1-6,9-12,15-20,25,33-34H,7-8,13-14,21-24H2,(H,40,48)(H,41,49)(H,42,43)/t33-,34-/m0/s1.
What are the key properties of (2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 654.77 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66833562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).