(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide

C38H37N7O4 — CID 71588205

IUPAC(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3[nH]2)nc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C38H37N7O4/c46-34(21-25-9-3-1-4-10-25)44-19-7-13-32(44)37(48)40-27-15-17-29-31(23-27)43-36(42-29)30-18-16-28(24-39-30)41-38(49)33-14-8-20-45(33)35(47)22-26-11-5-2-6-12-26/h1-6,9-12,15-18,23-24,32-33H,7-8,13-14,19-22H2,(H,40,48)(H,41,49)(H,42,43)/t32-,33-/m0/s1
InChIKeyIYQAEALDQDMUJI-LQJZCPKCSA-N
MW655.76 g/mol
LogP4.97
Rot. Bonds9

About (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 71588205) has the molecular formula C38H37N7O4 and a molecular weight of 655.76 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID71588205
Molecular FormulaC38H37N7O4
Molecular Weight655.76 g/mol
Exact Mass655.29
IUPAC Name(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3[nH]2)nc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C38H37N7O4/c46-34(21-25-9-3-1-4-10-25)44-19-7-13-32(44)37(48)40-27-15-17-29-31(23-27)43-36(42-29)30-18-16-28(24-39-30)41-38(49)33-14-8-20-45(33)35(47)22-26-11-5-2-6-12-26/h1-6,9-12,15-18,23-24,32-33H,7-8,13-14,19-22H2,(H,40,48)(H,41,49)(H,42,43)/t32-,33-/m0/s1
InChIKeyIYQAEALDQDMUJI-LQJZCPKCSA-N
XLogP4.97
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.76
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide (CID 71588205) is (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3[nH]2)nc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is IYQAEALDQDMUJI-LQJZCPKCSA-N. The full InChI is InChI=1S/C38H37N7O4/c46-34(21-25-9-3-1-4-10-25)44-19-7-13-32(44)37(48)40-27-15-17-29-31(23-27)43-36(42-29)30-18-16-28(24-39-30)41-38(49)33-14-8-20-45(33)35(47)22-26-11-5-2-6-12-26/h1-6,9-12,15-18,23-24,32-33H,7-8,13-14,19-22H2,(H,40,48)(H,41,49)(H,42,43)/t32-,33-/m0/s1.
What are the key properties of (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 655.76 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71588205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).