7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide

C28H35N3O5S — CID 21042827

IUPAC7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide
SMILESCCCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC12CCC2
InChIInChI=1S/C28H35N3O5S/c1-3-15-29-26(35)24-28(13-8-14-28)37-17-31(24)27(36)23(33)21(16-19-9-5-4-6-10-19)30-25(34)20-11-7-12-22(32)18(20)2/h4-7,9-12,21,23-24,32-33H,3,8,13-17H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyKCYMHGXUBPXWPC-UHFFFAOYSA-N
MW525.67 g/mol
LogP2.75
Rot. Bonds9

About 7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide

7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide (PubChem CID 21042827) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is 7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide.

Molecular Properties

Compound Name7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide
PubChem CID21042827
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide
SMILESCCCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC12CCC2
InChIInChI=1S/C28H35N3O5S/c1-3-15-29-26(35)24-28(13-8-14-28)37-17-31(24)27(36)23(33)21(16-19-9-5-4-6-10-19)30-25(34)20-11-7-12-22(32)18(20)2/h4-7,9-12,21,23-24,32-33H,3,8,13-17H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyKCYMHGXUBPXWPC-UHFFFAOYSA-N
XLogP2.75
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide
CID 142194984
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 23396369
3-[3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 23396419
3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 10229572
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 10414956
(4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide
CID 514602
N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10164510
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-enyl)-1,3-thiazolidine-4-carboxamide
CID 44597985
N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043049
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide
CID 163585952
N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 23396531
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(naphthalen-1-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 514468

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide?
The IUPAC name of 7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide (CID 21042827) is 7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide.
What is the SMILES notation for 7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide?
The canonical SMILES for 7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide is CCCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC12CCC2.
What is the InChIKey of 7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide?
The InChIKey is KCYMHGXUBPXWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-3-15-29-26(35)24-28(13-8-14-28)37-17-31(24)27(36)23(33)21(16-19-9-5-4-6-10-19)30-25(34)20-11-7-12-22(32)18(20)2/h4-7,9-12,21,23-24,32-33H,3,8,13-17H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of 7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide?
7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide is sourced from PubChem (CID 21042827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).