(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide

C21H28N2O4 — CID 10292670

IUPAC(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide
SMILESC[C@H](NC(=O)CC1CCCC1)C(=O)NC1C(=O)OC(C)(C)c2ccccc21
InChIInChI=1S/C21H28N2O4/c1-13(22-17(24)12-14-8-4-5-9-14)19(25)23-18-15-10-6-7-11-16(15)21(2,3)27-20(18)26/h6-7,10-11,13-14,18H,4-5,8-9,12H2,1-3H3,(H,22,24)(H,23,25)/t13-,18?/m0/s1
InChIKeyZNBMKIUIOMALSV-FVRDMJKUSA-N
MW372.47 g/mol
LogP2.72
Rot. Bonds5

About (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide

(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide (PubChem CID 10292670) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide
PubChem CID10292670
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide
SMILESC[C@H](NC(=O)CC1CCCC1)C(=O)NC1C(=O)OC(C)(C)c2ccccc21
InChIInChI=1S/C21H28N2O4/c1-13(22-17(24)12-14-8-4-5-9-14)19(25)23-18-15-10-6-7-11-16(15)21(2,3)27-20(18)26/h6-7,10-11,13-14,18H,4-5,8-9,12H2,1-3H3,(H,22,24)(H,23,25)/t13-,18?/m0/s1
InChIKeyZNBMKIUIOMALSV-FVRDMJKUSA-N
XLogP2.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide?
The IUPAC name of (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide (CID 10292670) is (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide?
The canonical SMILES for (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide is C[C@H](NC(=O)CC1CCCC1)C(=O)NC1C(=O)OC(C)(C)c2ccccc21.
What is the InChIKey of (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide?
The InChIKey is ZNBMKIUIOMALSV-FVRDMJKUSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13(22-17(24)12-14-8-4-5-9-14)19(25)23-18-15-10-6-7-11-16(15)21(2,3)27-20(18)26/h6-7,10-11,13-14,18H,4-5,8-9,12H2,1-3H3,(H,22,24)(H,23,25)/t13-,18?/m0/s1.
What are the key properties of (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide?
(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide has a molecular weight of 372.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide is sourced from PubChem (CID 10292670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).