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

C16H30N6O5 — CID 118649948

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

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide (PubChem CID 118649948) has the molecular formula C16H30N6O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
• PubChem CID: 118649948
• Molecular Formula: C16H30N6O5
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.23
• IUPAC Name: (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
• SMILES: C=C(N)NCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)NC(C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C16H30N6O5/c1-8(20-11(4)24)15(26)21-12(6-5-7-19-10(3)17)16(27)22-13(9(2)23)14(18)25/h8-9,12-13,19,23H,3,5-7,17H2,1-2,4H3,(H2,18,25)(H,20,24)(H,21,26)(H,22,27)/t8-,9+,12-,13?/m0/s1
• InChIKey: ZDGIPGLNYAMUIN-XYINWRBLSA-N
• XLogP: -2.85
• TPSA: 188.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	-2.85
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-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide (CID 118649948) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide.

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

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

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

The InChIKey is ZDGIPGLNYAMUIN-XYINWRBLSA-N. The full InChI is InChI=1S/C16H30N6O5/c1-8(20-11(4)24)15(26)21-12(6-5-7-19-10(3)17)16(27)22-13(9(2)23)14(18)25/h8-9,12-13,19,23H,3,5-7,17H2,1-2,4H3,(H2,18,25)(H,20,24)(H,21,26)(H,22,27)/t8-,9+,12-,13?/m0/s1.

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

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide has a molecular weight of 386.45 g/mol, XLogP of -2.85, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 118649948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).