[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide

C29H38ClN3O6 — CID 144875198

IUPAC[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide
SMILESCC(=O)c1ccc2c(c1)C[C@@H](OC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(C)(C)O2.NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H32N2O5.C7H6ClNO/c1-12(2)9-17(23)20(26)24-13(3)21(27)28-19-11-16-10-15(14(4)25)7-8-18(16)29-22(19,5)6;8-6-3-1-2-5(4-6)7(9)10/h7-8,10,12-13,17,19H,9,11,23H2,1-6H3,(H,24,26);1-4H,(H2,9,10)/t13-,17-,19+;/m0./s1
InChIKeyDJRKFHDDNPCLHV-OHYXWGIGSA-N
MW560.09 g/mol
LogP3.83
Rot. Bonds8

About [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide

[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide (PubChem CID 144875198) has the molecular formula C29H38ClN3O6 and a molecular weight of 560.09 g/mol. Its IUPAC name is [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide.

Molecular Properties

Compound Name[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide
PubChem CID144875198
Molecular FormulaC29H38ClN3O6
Molecular Weight560.09 g/mol
Exact Mass559.24
IUPAC Name[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide
SMILESCC(=O)c1ccc2c(c1)C[C@@H](OC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(C)(C)O2.NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H32N2O5.C7H6ClNO/c1-12(2)9-17(23)20(26)24-13(3)21(27)28-19-11-16-10-15(14(4)25)7-8-18(16)29-22(19,5)6;8-6-3-1-2-5(4-6)7(9)10/h7-8,10,12-13,17,19H,9,11,23H2,1-6H3,(H,24,26);1-4H,(H2,9,10)/t13-,17-,19+;/m0./s1
InChIKeyDJRKFHDDNPCLHV-OHYXWGIGSA-N
XLogP3.83
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.09
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide with MolForge

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Related Compounds

[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide
CID 144875206
[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide
CID 144875177
2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone
CID 144875205
sodium [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162309058
[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197955
(3-chlorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297105
(2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-4-methylpentanamide;hydrochloride
CID 119735014
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylbenzamide
CID 119711747
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methoxybenzamide
CID 61179555
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641928
[1-(3-acetylanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621129
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166

Frequently Asked Questions

What is the IUPAC name of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide?
The IUPAC name of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide (CID 144875198) is [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide.
What is the SMILES notation for [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide?
The canonical SMILES for [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide is CC(=O)c1ccc2c(c1)C[C@@H](OC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(C)(C)O2.NC(=O)c1cccc(Cl)c1.
What is the InChIKey of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide?
The InChIKey is DJRKFHDDNPCLHV-OHYXWGIGSA-N. The full InChI is InChI=1S/C22H32N2O5.C7H6ClNO/c1-12(2)9-17(23)20(26)24-13(3)21(27)28-19-11-16-10-15(14(4)25)7-8-18(16)29-22(19,5)6;8-6-3-1-2-5(4-6)7(9)10/h7-8,10,12-13,17,19H,9,11,23H2,1-6H3,(H,24,26);1-4H,(H2,9,10)/t13-,17-,19+;/m0./s1.
What are the key properties of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide?
[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide has a molecular weight of 560.09 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide is sourced from PubChem (CID 144875198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).