1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide

C36H40N6O4 — CID 67175557

IUPAC1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(c2ccccc2)CN1C(=O)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)[C@H](Cc1cccc(C#N)c1)NC(=O)[C@H](C)N
InChIInChI=1S/C36H40N6O4/c1-23(38)33(43)40-30(17-24-10-9-11-25(16-24)20-37)35(45)42-22-29(27-14-7-4-8-15-27)19-32(42)36(46)41-21-28(18-31(41)34(44)39-2)26-12-5-3-6-13-26/h3-16,23,28-32H,17-19,21-22,38H2,1-2H3,(H,39,44)(H,40,43)/t23-,28?,29-,30-,31?,32-/m0/s1
InChIKeyTUIZWSRUJKHISI-BEJUMGLMSA-N
MW620.75 g/mol
LogP2.45
Rot. Bonds9

About 1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide

1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide (PubChem CID 67175557) has the molecular formula C36H40N6O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide
PubChem CID67175557
Molecular FormulaC36H40N6O4
Molecular Weight620.75 g/mol
Exact Mass620.31
IUPAC Name1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(c2ccccc2)CN1C(=O)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)[C@H](Cc1cccc(C#N)c1)NC(=O)[C@H](C)N
InChIInChI=1S/C36H40N6O4/c1-23(38)33(43)40-30(17-24-10-9-11-25(16-24)20-37)35(45)42-22-29(27-14-7-4-8-15-27)19-32(42)36(46)41-21-28(18-31(41)34(44)39-2)26-12-5-3-6-13-26/h3-16,23,28-32H,17-19,21-22,38H2,1-2H3,(H,39,44)(H,40,43)/t23-,28?,29-,30-,31?,32-/m0/s1
InChIKeyTUIZWSRUJKHISI-BEJUMGLMSA-N
XLogP2.45
TPSA148.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide (CID 67175557) is 1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide is CNC(=O)C1CC(c2ccccc2)CN1C(=O)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)[C@H](Cc1cccc(C#N)c1)NC(=O)[C@H](C)N.
What is the InChIKey of 1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is TUIZWSRUJKHISI-BEJUMGLMSA-N. The full InChI is InChI=1S/C36H40N6O4/c1-23(38)33(43)40-30(17-24-10-9-11-25(16-24)20-37)35(45)42-22-29(27-14-7-4-8-15-27)19-32(42)36(46)41-21-28(18-31(41)34(44)39-2)26-12-5-3-6-13-26/h3-16,23,28-32H,17-19,21-22,38H2,1-2H3,(H,39,44)(H,40,43)/t23-,28?,29-,30-,31?,32-/m0/s1.
What are the key properties of 1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide?
1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 620.75 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67175557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).