(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide

C19H36N4O6 — CID 7050190

IUPAC(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide
SMILESCN[C@H](C(=O)N[C@H]1C[C@@](O)(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C
InChIInChI=1S/C19H36N4O6/c1-9(2)6-11(16(20)26)23-18(28)19(29)7-12(15(25)13(24)8-19)22-17(27)14(21-5)10(3)4/h9-15,21,24-25,29H,6-8H2,1-5H3,(H2,20,26)(H,22,27)(H,23,28)/t11-,12+,13-,14+,15-,19+/m1/s1
InChIKeyHFDROTXGFVYQFH-GUAQRYROSA-N
MW416.52 g/mol
LogP-2.02
Rot. Bonds9

About (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide

(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide (PubChem CID 7050190) has the molecular formula C19H36N4O6 and a molecular weight of 416.52 g/mol. Its IUPAC name is (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide
PubChem CID7050190
Molecular FormulaC19H36N4O6
Molecular Weight416.52 g/mol
Exact Mass416.26
IUPAC Name(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide
SMILESCN[C@H](C(=O)N[C@H]1C[C@@](O)(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C
InChIInChI=1S/C19H36N4O6/c1-9(2)6-11(16(20)26)23-18(28)19(29)7-12(15(25)13(24)8-19)22-17(27)14(21-5)10(3)4/h9-15,21,24-25,29H,6-8H2,1-5H3,(H2,20,26)(H,22,27)(H,23,28)/t11-,12+,13-,14+,15-,19+/m1/s1
InChIKeyHFDROTXGFVYQFH-GUAQRYROSA-N
XLogP-2.02
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide (CID 7050190) is (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide is CN[C@H](C(=O)N[C@H]1C[C@@](O)(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C.
What is the InChIKey of (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide?
The InChIKey is HFDROTXGFVYQFH-GUAQRYROSA-N. The full InChI is InChI=1S/C19H36N4O6/c1-9(2)6-11(16(20)26)23-18(28)19(29)7-12(15(25)13(24)8-19)22-17(27)14(21-5)10(3)4/h9-15,21,24-25,29H,6-8H2,1-5H3,(H2,20,26)(H,22,27)(H,23,28)/t11-,12+,13-,14+,15-,19+/m1/s1.
What are the key properties of (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide?
(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide has a molecular weight of 416.52 g/mol, XLogP of -2.02, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 7050190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).