(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide

C20H37N3O4 — CID 102069271

IUPAC(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCCC(C)[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C20H37N3O4/c1-8-14(6)18(11-24)23-20(27)17(10-13(4)5)22-19(26)16(9-12(2)3)21-15(7)25/h11-14,16-18H,8-10H2,1-7H3,(H,21,25)(H,22,26)(H,23,27)/t14?,16-,17-,18+/m0/s1
InChIKeyDLRPUKMWLNDMNQ-ASDXVTRWSA-N
MW383.53 g/mol
LogP1.80
Rot. Bonds12

About (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide

(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide (PubChem CID 102069271) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
PubChem CID102069271
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Name(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCCC(C)[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C20H37N3O4/c1-8-14(6)18(11-24)23-20(27)17(10-13(4)5)22-19(26)16(9-12(2)3)21-15(7)25/h11-14,16-18H,8-10H2,1-7H3,(H,21,25)(H,22,26)(H,23,27)/t14?,16-,17-,18+/m0/s1
InChIKeyDLRPUKMWLNDMNQ-ASDXVTRWSA-N
XLogP1.80
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide with MolForge

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Related Compounds

(3R)-2,3-dimethyl-N-[(3S)-3-methyl-1-oxopentan-2-yl]pentanamide
CID 172568170
(2S)-2-amino-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide
CID 22819051
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
CID 10831362
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide
CID 102103827
(2R)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 92510313
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903
N-(3-methyl-1-oxopentan-2-yl)propanamide
CID 19592258
(3-methyl-1-oxopentan-2-yl)carbamic acid
CID 22368838
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
3-methyl-N-(3-methyl-1-oxopentan-2-yl)butanamide
CID 123144542
(2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide
CID 52914805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide (CID 102069271) is (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide is CCC(C)[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?
The InChIKey is DLRPUKMWLNDMNQ-ASDXVTRWSA-N. The full InChI is InChI=1S/C20H37N3O4/c1-8-14(6)18(11-24)23-20(27)17(10-13(4)5)22-19(26)16(9-12(2)3)21-15(7)25/h11-14,16-18H,8-10H2,1-7H3,(H,21,25)(H,22,26)(H,23,27)/t14?,16-,17-,18+/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?
(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide has a molecular weight of 383.53 g/mol, XLogP of 1.80, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 102069271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).