(2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium

C27H48N6O8P-3 — CID 163916019

About (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium

(2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium (PubChem CID 163916019) has the molecular formula C27H48N6O8P-3 and a molecular weight of 615.69 g/mol. Its IUPAC name is (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium.

Molecular Properties

• Compound Name: (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium
• PubChem CID: 163916019
• Molecular Formula: C27H48N6O8P-3
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.33
• IUPAC Name: (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium
• SMILES: CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC.O=[P+]([O-])[O-].[NH2-].[NH2-]
• InChI: InChI=1S/C27H44N4O5.2H2N.HO3P/c1-4-6-8-12-24(34)30-22(18-20-13-15-21(32)16-14-20)26(35)31-25(19(3)5-2)27(36)29-17-10-7-9-11-23(28)33;;;1-4(2)3/h13-16,19,22,25,32H,4-12,17-18H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35);2*1H2;(H,1,2,3)/q;2*-1;/p-1/t19-,22-,25-;;;/m0.../s1
• InChIKey: SAFMFZVXTLNSGF-WPXMAUKXSA-M
• XLogP: 2.49
• TPSA: 280.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium?

The IUPAC name of (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium (CID 163916019) is (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium.

What is the SMILES notation for (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium?

The canonical SMILES for (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium is CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC.O=[P+]([O-])[O-].[NH2-].[NH2-].

What is the InChIKey of (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium?

The InChIKey is SAFMFZVXTLNSGF-WPXMAUKXSA-M. The full InChI is InChI=1S/C27H44N4O5.2H2N.HO3P/c1-4-6-8-12-24(34)30-22(18-20-13-15-21(32)16-14-20)26(35)31-25(19(3)5-2)27(36)29-17-10-7-9-11-23(28)33;;;1-4(2)3/h13-16,19,22,25,32H,4-12,17-18H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35);2*1H2;(H,1,2,3)/q;2*-1;/p-1/t19-,22-,25-;;;/m0.../s1.

What are the key properties of (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium?

(2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium has a molecular weight of 615.69 g/mol, XLogP of 2.49, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium is sourced from PubChem (CID 163916019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).