(2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide

C16H30N4O2 — CID 134271019

IUPAC(2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide
SMILESC=C/C=C(\C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC)C(C)C
InChIInChI=1S/C16H30N4O2/c1-6-8-12(4)19-15(21)13(9-7-10-17)20-16(22)14(18-5)11(2)3/h6,8,11,13-14,18H,1,7,9-10,17H2,2-5H3,(H,19,21)(H,20,22)/b12-8+/t13-,14-/m0/s1
InChIKeyOAJQBBODXLJHBR-QZKSUSQMSA-N
MW310.44 g/mol
LogP0.66
Rot. Bonds10

About (2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide

(2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide (PubChem CID 134271019) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide
PubChem CID134271019
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Name(2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide
SMILESC=C/C=C(\C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC)C(C)C
InChIInChI=1S/C16H30N4O2/c1-6-8-12(4)19-15(21)13(9-7-10-17)20-16(22)14(18-5)11(2)3/h6,8,11,13-14,18H,1,7,9-10,17H2,2-5H3,(H,19,21)(H,20,22)/b12-8+/t13-,14-/m0/s1
InChIKeyOAJQBBODXLJHBR-QZKSUSQMSA-N
XLogP0.66
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide?
The IUPAC name of (2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide (CID 134271019) is (2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide.
What is the SMILES notation for (2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide?
The canonical SMILES for (2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide is C=C/C=C(\C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC)C(C)C.
What is the InChIKey of (2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide?
The InChIKey is OAJQBBODXLJHBR-QZKSUSQMSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-6-8-12(4)19-15(21)13(9-7-10-17)20-16(22)14(18-5)11(2)3/h6,8,11,13-14,18H,1,7,9-10,17H2,2-5H3,(H,19,21)(H,20,22)/b12-8+/t13-,14-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide?
(2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide has a molecular weight of 310.44 g/mol, XLogP of 0.66, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide is sourced from PubChem (CID 134271019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).