(3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide

C15H26N4O7S — CID 11882007

IUPAC(3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide
SMILESCNCC(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H26N4O7S/c1-17-7-12(21)18-10-5-8(6-11(20)13(10)22)15(24)19-9(14(16)23)3-4-27(2,25)26/h5,9-11,13,17,20,22H,3-4,6-7H2,1-2H3,(H2,16,23)(H,18,21)(H,19,24)/t9-,10+,11+,13+/m0/s1
InChIKeyYURPSRDSEMNJQZ-SBFPOUOMSA-N
MW406.46 g/mol
LogP-3.85
Rot. Bonds9

About (3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide

(3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide (PubChem CID 11882007) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is (3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide
PubChem CID11882007
Molecular FormulaC15H26N4O7S
Molecular Weight406.46 g/mol
Exact Mass406.15
IUPAC Name(3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide
SMILESCNCC(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H26N4O7S/c1-17-7-12(21)18-10-5-8(6-11(20)13(10)22)15(24)19-9(14(16)23)3-4-27(2,25)26/h5,9-11,13,17,20,22H,3-4,6-7H2,1-2H3,(H2,16,23)(H,18,21)(H,19,24)/t9-,10+,11+,13+/m0/s1
InChIKeyYURPSRDSEMNJQZ-SBFPOUOMSA-N
XLogP-3.85
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 5-3.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide (CID 11882007) is (3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide is CNCC(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide?
The InChIKey is YURPSRDSEMNJQZ-SBFPOUOMSA-N. The full InChI is InChI=1S/C15H26N4O7S/c1-17-7-12(21)18-10-5-8(6-11(20)13(10)22)15(24)19-9(14(16)23)3-4-27(2,25)26/h5,9-11,13,17,20,22H,3-4,6-7H2,1-2H3,(H2,16,23)(H,18,21)(H,19,24)/t9-,10+,11+,13+/m0/s1.
What are the key properties of (3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide?
(3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide has a molecular weight of 406.46 g/mol, XLogP of -3.85, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 11882007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).