(2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide

C18H35N3O3 — CID 54488512

IUPAC(2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
SMILESCC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)C
InChIInChI=1S/C18H35N3O3/c1-8-13(6)15(19)18(24)21(7)16(12(4)5)17(23)20-14(10-22)9-11(2)3/h10-16H,8-9,19H2,1-7H3,(H,20,23)/t13-,14+,15+,16+/m1/s1
InChIKeyHDRNERYRDCADHO-UGUYLWEFSA-N
MW341.50 g/mol
LogP1.57
Rot. Bonds10

About (2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide

(2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide (PubChem CID 54488512) has the molecular formula C18H35N3O3 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
PubChem CID54488512
Molecular FormulaC18H35N3O3
Molecular Weight341.50 g/mol
Exact Mass341.27
IUPAC Name(2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
SMILESCC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)C
InChIInChI=1S/C18H35N3O3/c1-8-13(6)15(19)18(24)21(7)16(12(4)5)17(23)20-14(10-22)9-11(2)3/h10-16H,8-9,19H2,1-7H3,(H,20,23)/t13-,14+,15+,16+/m1/s1
InChIKeyHDRNERYRDCADHO-UGUYLWEFSA-N
XLogP1.57
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?
The IUPAC name of (2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide (CID 54488512) is (2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide.
What is the SMILES notation for (2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?
The canonical SMILES for (2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide is CC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)C.
What is the InChIKey of (2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?
The InChIKey is HDRNERYRDCADHO-UGUYLWEFSA-N. The full InChI is InChI=1S/C18H35N3O3/c1-8-13(6)15(19)18(24)21(7)16(12(4)5)17(23)20-14(10-22)9-11(2)3/h10-16H,8-9,19H2,1-7H3,(H,20,23)/t13-,14+,15+,16+/m1/s1.
What are the key properties of (2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?
(2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide has a molecular weight of 341.50 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 54488512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).