(2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide

C24H46N8O7 — CID 138603084

About (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide

(2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide (PubChem CID 138603084) has the molecular formula C24H46N8O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide
• PubChem CID: 138603084
• Molecular Formula: C24H46N8O7
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.35
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide
• SMILES: CC(=O)N[C@@H](CONCCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C24H46N8O7/c1-14(2)12-19(29-15(3)33)23(37)31-18(22(27)36)9-7-11-28-39-13-20(30-16(4)34)24(38)32-17(21(26)35)8-5-6-10-25/h14,17-20,28H,5-13,25H2,1-4H3,(H2,26,35)(H2,27,36)(H,29,33)(H,30,34)(H,31,37)(H,32,38)/t17-,18-,19-,20-/m0/s1
• InChIKey: WXDRLLHZFSCQCD-MUGJNUQGSA-N
• XLogP: -2.59
• TPSA: 249.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide (CID 138603084) is (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide is CC(=O)N[C@@H](CONCCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide?

The InChIKey is WXDRLLHZFSCQCD-MUGJNUQGSA-N. The full InChI is InChI=1S/C24H46N8O7/c1-14(2)12-19(29-15(3)33)23(37)31-18(22(27)36)9-7-11-28-39-13-20(30-16(4)34)24(38)32-17(21(26)35)8-5-6-10-25/h14,17-20,28H,5-13,25H2,1-4H3,(H2,26,35)(H2,27,36)(H,29,33)(H,30,34)(H,31,37)(H,32,38)/t17-,18-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide?

(2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide has a molecular weight of 558.68 g/mol, XLogP of -2.59, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-[[(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentyl]amino]oxypropanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 138603084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).