(2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C22H32N4O3 — CID 90045900

IUPAC(2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1)c1ccccc1
InChIInChI=1S/C22H32N4O3/c1-15(16-9-5-4-6-10-16)24-21(29)22(2,3)25-19(27)18-12-8-14-26(18)20(28)17-11-7-13-23-17/h4-6,9-10,15,17-18,23H,7-8,11-14H2,1-3H3,(H,24,29)(H,25,27)/t15-,17+,18-/m0/s1
InChIKeyYZWICGLEKBHPND-JQHSSLGASA-N
MW400.52 g/mol
LogP1.50
Rot. Bonds6

About (2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 90045900) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID90045900
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name(2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1)c1ccccc1
InChIInChI=1S/C22H32N4O3/c1-15(16-9-5-4-6-10-16)24-21(29)22(2,3)25-19(27)18-12-8-14-26(18)20(28)17-11-7-13-23-17/h4-6,9-10,15,17-18,23H,7-8,11-14H2,1-3H3,(H,24,29)(H,25,27)/t15-,17+,18-/m0/s1
InChIKeyYZWICGLEKBHPND-JQHSSLGASA-N
XLogP1.50
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-(1-phenylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261657
N-(4-phenylphenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 140698374
N-[(1S)-1-phenylethyl]piperidine-2-carboxamide
CID 15445575
(2S)-N-methyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 93376645
N-[(1R)-1-phenylethyl]azepane-2-carboxamide
CID 78996687
(2S)-4-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 11858292
2-phenyl-1-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 160707821
tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 11038823
(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175766347
1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 61158797
N-naphthalen-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140698366
(2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide
CID 101384623

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 90045900) is (2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1)c1ccccc1.
What is the InChIKey of (2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is YZWICGLEKBHPND-JQHSSLGASA-N. The full InChI is InChI=1S/C22H32N4O3/c1-15(16-9-5-4-6-10-16)24-21(29)22(2,3)25-19(27)18-12-8-14-26(18)20(28)17-11-7-13-23-17/h4-6,9-10,15,17-18,23H,7-8,11-14H2,1-3H3,(H,24,29)(H,25,27)/t15-,17+,18-/m0/s1.
What are the key properties of (2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90045900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).