(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide

C21H31N3O8S — CID 7134480

IUPAC(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)CS(=O)(=O)c2ccccc2)C1)C(N)=O
InChIInChI=1S/C21H31N3O8S/c1-12(2)8-14(19(22)28)24-20(29)21(30)9-15(18(27)16(25)10-21)23-17(26)11-33(31,32)13-6-4-3-5-7-13/h3-7,12,14-16,18,25,27,30H,8-11H2,1-2H3,(H2,22,28)(H,23,26)(H,24,29)/t14-,15+,16-,18-,21+/m1/s1
InChIKeyOJEJIXUWEBURDB-JVKMFMNGSA-N
MW485.56 g/mol
LogP-1.79
Rot. Bonds9

About (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide

(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 7134480) has the molecular formula C21H31N3O8S and a molecular weight of 485.56 g/mol. Its IUPAC name is (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID7134480
Molecular FormulaC21H31N3O8S
Molecular Weight485.56 g/mol
Exact Mass485.18
IUPAC Name(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)CS(=O)(=O)c2ccccc2)C1)C(N)=O
InChIInChI=1S/C21H31N3O8S/c1-12(2)8-14(19(22)28)24-20(29)21(30)9-15(18(27)16(25)10-21)23-17(26)11-33(31,32)13-6-4-3-5-7-13/h3-7,12,14-16,18,25,27,30H,8-11H2,1-2H3,(H2,22,28)(H,23,26)(H,24,29)/t14-,15+,16-,18-,21+/m1/s1
InChIKeyOJEJIXUWEBURDB-JVKMFMNGSA-N
XLogP-1.79
TPSA196.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 5-1.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 7134480) is (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide is CC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)CS(=O)(=O)c2ccccc2)C1)C(N)=O.
What is the InChIKey of (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is OJEJIXUWEBURDB-JVKMFMNGSA-N. The full InChI is InChI=1S/C21H31N3O8S/c1-12(2)8-14(19(22)28)24-20(29)21(30)9-15(18(27)16(25)10-21)23-17(26)11-33(31,32)13-6-4-3-5-7-13/h3-7,12,14-16,18,25,27,30H,8-11H2,1-2H3,(H2,22,28)(H,23,26)(H,24,29)/t14-,15+,16-,18-,21+/m1/s1.
What are the key properties of (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 485.56 g/mol, XLogP of -1.79, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 7134480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).