(2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C40H41N5O3 — CID 59936282

IUPAC(2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1
InChIInChI=1S/C40H41N5O3/c1-28(27-29-15-4-2-5-16-29)40(48)45-26-14-22-34(45)39(47)43-32-20-9-8-19-31(32)37(44-35-23-11-13-25-42-35)36(33-21-10-12-24-41-33)38(46)30-17-6-3-7-18-30/h2-13,15-21,23-25,28,34,36-38,46H,14,22,26-27H2,1H3,(H,42,44)(H,43,47)/t28-,34-,36-,37+,38+/m0/s1
InChIKeyDTTVXIVHIHMMDJ-SNBYGVJCSA-N
MW639.80 g/mol
LogP6.96
Rot. Bonds12

About (2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 59936282) has the molecular formula C40H41N5O3 and a molecular weight of 639.80 g/mol. Its IUPAC name is (2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID59936282
Molecular FormulaC40H41N5O3
Molecular Weight639.80 g/mol
Exact Mass639.32
IUPAC Name(2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1
InChIInChI=1S/C40H41N5O3/c1-28(27-29-15-4-2-5-16-29)40(48)45-26-14-22-34(45)39(47)43-32-20-9-8-19-31(32)37(44-35-23-11-13-25-42-35)36(33-21-10-12-24-41-33)38(46)30-17-6-3-7-18-30/h2-13,15-21,23-25,28,34,36-38,46H,14,22,26-27H2,1H3,(H,42,44)(H,43,47)/t28-,34-,36-,37+,38+/m0/s1
InChIKeyDTTVXIVHIHMMDJ-SNBYGVJCSA-N
XLogP6.96
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 59077006
N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide
CID 59077009
N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide
CID 91323949
12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide
CID 21137335
(2S)-1-[(2S)-3-methyl-2-(pyridin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 70302822
1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 111472238
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
1-propan-2-yl-N-pyridin-2-ylpyrrolidine-2-carboxamide
CID 59706248
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
[(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride
CID 158486076
1-benzoyl-N-(1-pyridin-2-ylethyl)piperidine-2-carboxamide
CID 136575876
CID 53495893
CID 53495893

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 59936282) is (2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide is C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1.
What is the InChIKey of (2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DTTVXIVHIHMMDJ-SNBYGVJCSA-N. The full InChI is InChI=1S/C40H41N5O3/c1-28(27-29-15-4-2-5-16-29)40(48)45-26-14-22-34(45)39(47)43-32-20-9-8-19-31(32)37(44-35-23-11-13-25-42-35)36(33-21-10-12-24-41-33)38(46)30-17-6-3-7-18-30/h2-13,15-21,23-25,28,34,36-38,46H,14,22,26-27H2,1H3,(H,42,44)(H,43,47)/t28-,34-,36-,37+,38+/m0/s1.
What are the key properties of (2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 639.80 g/mol, XLogP of 6.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59936282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).