(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide

C23H27N5O4 — CID 54377855

IUPAC(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CC(=O)CC1c1ccccc1
InChIInChI=1S/C23H27N5O4/c24-21(30)20-7-4-8-28(20)23(32)19(9-15-12-25-13-26-15)27-22(31)18-11-16(29)10-17(18)14-5-2-1-3-6-14/h1-3,5-6,12-13,17-20H,4,7-11H2,(H2,24,30)(H,25,26)(H,27,31)/t17?,18?,19-,20-/m0/s1
InChIKeyUXUZQOKUHGGFNP-GUMHCPJTSA-N
MW437.50 g/mol
LogP0.68
Rot. Bonds7

About (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 54377855) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID54377855
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CC(=O)CC1c1ccccc1
InChIInChI=1S/C23H27N5O4/c24-21(30)20-7-4-8-28(20)23(32)19(9-15-12-25-13-26-15)27-22(31)18-11-16(29)10-17(18)14-5-2-1-3-6-14/h1-3,5-6,12-13,17-20H,4,7-11H2,(H2,24,30)(H,25,26)(H,27,31)/t17?,18?,19-,20-/m0/s1
InChIKeyUXUZQOKUHGGFNP-GUMHCPJTSA-N
XLogP0.68
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-1-(hydroxymethyl)-4-oxoazetidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 14076463
(4S)-3-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 3080391
acetic acid;(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69031038
1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate
CID 21155358
(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 16741068
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methyl-5-oxopyrrolidine-2-carboxamide
CID 54091495
(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-prop-2-enyl-1,3-diazinane-4-carboxamide
CID 3080394
tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 11070604
(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 129359877
N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-ethyl-5-methyl-2-oxoimidazolidine-4-carboxamide
CID 21414966
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657551
1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18490413

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide (CID 54377855) is (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CC(=O)CC1c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is UXUZQOKUHGGFNP-GUMHCPJTSA-N. The full InChI is InChI=1S/C23H27N5O4/c24-21(30)20-7-4-8-28(20)23(32)19(9-15-12-25-13-26-15)27-22(31)18-11-16(29)10-17(18)14-5-2-1-3-6-14/h1-3,5-6,12-13,17-20H,4,7-11H2,(H2,24,30)(H,25,26)(H,27,31)/t17?,18?,19-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54377855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).