(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

C39H40N6O4 — CID 155062884

IUPAC(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
SMILESO=C(Nc1cnc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(O)Cc4ccccc4)cc3)cc2c1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C39H40N6O4/c46-35(21-26-9-3-1-4-10-26)44-19-7-13-33(44)38(48)41-30-17-15-28(16-18-30)32-24-29-23-31(25-40-37(29)43-32)42-39(49)34-14-8-20-45(34)36(47)22-27-11-5-2-6-12-27/h1-6,9-12,15-18,23-25,33-35,46H,7-8,13-14,19-22H2,(H,40,43)(H,41,48)(H,42,49)/t33-,34-,35?/m0/s1
InChIKeyJFNNOEBHYFVHRW-IEKJTBOOSA-N
MW656.79 g/mol
LogP5.37
Rot. Bonds10

About (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

(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 (PubChem CID 155062884) has the molecular formula C39H40N6O4 and a molecular weight of 656.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155062884
Molecular FormulaC39H40N6O4
Molecular Weight656.79 g/mol
Exact Mass656.31
IUPAC Name(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
SMILESO=C(Nc1cnc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(O)Cc4ccccc4)cc3)cc2c1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C39H40N6O4/c46-35(21-26-9-3-1-4-10-26)44-19-7-13-33(44)38(48)41-30-17-15-28(16-18-30)32-24-29-23-31(25-40-37(29)43-32)42-39(49)34-14-8-20-45(34)36(47)22-27-11-5-2-6-12-27/h1-6,9-12,15-18,23-25,33-35,46H,7-8,13-14,19-22H2,(H,40,43)(H,41,48)(H,42,49)/t33-,34-,35?/m0/s1
InChIKeyJFNNOEBHYFVHRW-IEKJTBOOSA-N
XLogP5.37
TPSA130.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(2,3-diphenylpropanoyl)-N-[4-[5-[[1-[(2S)-2,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833720
(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
(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
(2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58315973
(2S)-1-(cyclopropanecarbonyl)-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 42241508
1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide
CID 123855362
(2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53302629
(2S)-1-(2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 72722491
(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
CID 159932625
(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
1-(2-phenylacetyl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 136525808

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1cnc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(O)Cc4ccccc4)cc3)cc2c1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is JFNNOEBHYFVHRW-IEKJTBOOSA-N. The full InChI is InChI=1S/C39H40N6O4/c46-35(21-26-9-3-1-4-10-26)44-19-7-13-33(44)38(48)41-30-17-15-28(16-18-30)32-24-29-23-31(25-40-37(29)43-32)42-39(49)34-14-8-20-45(34)36(47)22-27-11-5-2-6-12-27/h1-6,9-12,15-18,23-25,33-35,46H,7-8,13-14,19-22H2,(H,40,43)(H,41,48)(H,42,49)/t33-,34-,35?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 656.79 g/mol, XLogP of 5.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155062884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).