(3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide

C28H33F3N8O3 — CID 78320221

IUPAC(3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide
SMILESCCC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)N[C@@H](c1ccc(-c2cccnc2)cc1)C(F)(F)F)C(=O)C(=O)NC1CCCC1
InChIInChI=1S/C28H33F3N8O3/c1-2-6-21(24(40)27(42)33-20-8-3-4-9-20)35-26(41)22(15-23-36-38-39-37-23)34-25(28(29,30)31)18-12-10-17(11-13-18)19-7-5-14-32-16-19/h5,7,10-14,16,20-22,25,34H,2-4,6,8-9,15H2,1H3,(H,33,42)(H,35,41)(H,36,37,38,39)/t21-,22-,25-/m0/s1
InChIKeyGHNABEOWTTVEAH-HWBMXIPRSA-N
MW586.62 g/mol
LogP2.98
Rot. Bonds13

About (3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide

(3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide (PubChem CID 78320221) has the molecular formula C28H33F3N8O3 and a molecular weight of 586.62 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide
PubChem CID78320221
Molecular FormulaC28H33F3N8O3
Molecular Weight586.62 g/mol
Exact Mass586.26
IUPAC Name(3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide
SMILESCCC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)N[C@@H](c1ccc(-c2cccnc2)cc1)C(F)(F)F)C(=O)C(=O)NC1CCCC1
InChIInChI=1S/C28H33F3N8O3/c1-2-6-21(24(40)27(42)33-20-8-3-4-9-20)35-26(41)22(15-23-36-38-39-37-23)34-25(28(29,30)31)18-12-10-17(11-13-18)19-7-5-14-32-16-19/h5,7,10-14,16,20-22,25,34H,2-4,6,8-9,15H2,1H3,(H,33,42)(H,35,41)(H,36,37,38,39)/t21-,22-,25-/m0/s1
InChIKeyGHNABEOWTTVEAH-HWBMXIPRSA-N
XLogP2.98
TPSA154.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide?
The IUPAC name of (3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide (CID 78320221) is (3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide.
What is the SMILES notation for (3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide?
The canonical SMILES for (3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide is CCC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)N[C@@H](c1ccc(-c2cccnc2)cc1)C(F)(F)F)C(=O)C(=O)NC1CCCC1.
What is the InChIKey of (3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide?
The InChIKey is GHNABEOWTTVEAH-HWBMXIPRSA-N. The full InChI is InChI=1S/C28H33F3N8O3/c1-2-6-21(24(40)27(42)33-20-8-3-4-9-20)35-26(41)22(15-23-36-38-39-37-23)34-25(28(29,30)31)18-12-10-17(11-13-18)19-7-5-14-32-16-19/h5,7,10-14,16,20-22,25,34H,2-4,6,8-9,15H2,1H3,(H,33,42)(H,35,41)(H,36,37,38,39)/t21-,22-,25-/m0/s1.
What are the key properties of (3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide?
(3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide has a molecular weight of 586.62 g/mol, XLogP of 2.98, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentyl-2-oxo-3-[[(2S)-3-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]propanoyl]amino]hexanamide is sourced from PubChem (CID 78320221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).