(2S)-N-[2-[(1R,2S,3R)-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

C80H82N10O6 — CID 158817829

IUPAC(2S)-N-[2-[(1R,2S,3R)-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
SMILESC[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1.C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1[C@H](Nc1ccccn1)[C@@H](c1ccccn1)[C@@H](O)c1ccccc1
InChIInChI=1S/2C40H41N5O3/c2*1-28(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*2-13,15-21,23-25,28,34,36-38,46H,14,22,26-27H2,1H3,(H,42,44)(H,43,47)/t28-,34-,36+,37-,38-;28-,34-,36-,37+,38+/m00/s1
InChIKeyIVMKAJKRSOWULW-HQCCRYFOSA-N
MW1279.60 g/mol
LogP13.91
Rot. Bonds24

About (2S)-N-[2-[(1R,2S,3R)-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

(2S)-N-[2-[(1R,2S,3R)-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 158817829) has the molecular formula C80H82N10O6 and a molecular weight of 1279.60 g/mol. Its IUPAC name is (2S)-N-[2-[(1R,2S,3R)-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.

Molecular Properties

Compound Name(2S)-N-[2-[(1R,2S,3R)-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 CID158817829
Molecular FormulaC80H82N10O6
Molecular Weight1279.60 g/mol
Exact Mass1278.64
IUPAC Name(2S)-N-[2-[(1R,2S,3R)-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
SMILESC[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1.C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1[C@H](Nc1ccccn1)[C@@H](c1ccccn1)[C@@H](O)c1ccccc1
InChIInChI=1S/2C40H41N5O3/c2*1-28(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*2-13,15-21,23-25,28,34,36-38,46H,14,22,26-27H2,1H3,(H,42,44)(H,43,47)/t28-,34-,36+,37-,38-;28-,34-,36-,37+,38+/m00/s1
InChIKeyIVMKAJKRSOWULW-HQCCRYFOSA-N
XLogP13.91
TPSA214.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001279.60
LogP ≤ 513.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[2-[(1R,2S,3R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(1R,2S,3R)-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?
The IUPAC name of (2S)-N-[2-[(1R,2S,3R)-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 (CID 158817829) is (2S)-N-[2-[(1R,2S,3R)-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.
What is the SMILES notation for (2S)-N-[2-[(1R,2S,3R)-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?
The canonical SMILES for (2S)-N-[2-[(1R,2S,3R)-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 is C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1.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-[(1R,2S,3R)-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?
The InChIKey is IVMKAJKRSOWULW-HQCCRYFOSA-N. The full InChI is InChI=1S/2C40H41N5O3/c2*1-28(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*2-13,15-21,23-25,28,34,36-38,46H,14,22,26-27H2,1H3,(H,42,44)(H,43,47)/t28-,34-,36+,37-,38-;28-,34-,36-,37+,38+/m00/s1.
What are the key properties of (2S)-N-[2-[(1R,2S,3R)-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?
(2S)-N-[2-[(1R,2S,3R)-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 1279.60 g/mol, XLogP of 13.91, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(1R,2S,3R)-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 is sourced from PubChem (CID 158817829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).