(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide

C17H32N6O5 — CID 118649984

About (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide

(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide (PubChem CID 118649984) has the molecular formula C17H32N6O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
• PubChem CID: 118649984
• Molecular Formula: C17H32N6O5
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.24
• IUPAC Name: (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
• SMILES: C=C(N)NCCC[C@H](NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C17H32N6O5/c1-9(24)13(14(19)26)22-15(27)12(7-6-8-20-10(2)18)21-16(28)17(4,5)23-11(3)25/h9,12-13,20,24H,2,6-8,18H2,1,3-5H3,(H2,19,26)(H,21,28)(H,22,27)(H,23,25)/t9-,12+,13+/m1/s1
• InChIKey: NPZFFJQKDGWFRL-ICCXJUOJSA-N
• XLogP: -2.46
• TPSA: 188.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide (CID 118649984) is (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide is C=C(N)NCCC[C@H](NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide?

The InChIKey is NPZFFJQKDGWFRL-ICCXJUOJSA-N. The full InChI is InChI=1S/C17H32N6O5/c1-9(24)13(14(19)26)22-15(27)12(7-6-8-20-10(2)18)21-16(28)17(4,5)23-11(3)25/h9,12-13,20,24H,2,6-8,18H2,1,3-5H3,(H2,19,26)(H,21,28)(H,22,27)(H,23,25)/t9-,12+,13+/m1/s1.

What are the key properties of (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide?

(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide has a molecular weight of 400.48 g/mol, XLogP of -2.46, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 118649984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).