(2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid

C28H45N3O4 — CID 110071183

About (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 110071183) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 110071183
• Molecular Formula: C28H45N3O4
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.34
• IUPAC Name: (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid
• SMILES: CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N[C@@H](CC(C)C)C(=O)O)ccc21
• InChI: InChI=1S/C28H45N3O4/c1-20(2)13-16-30-14-9-7-6-8-10-15-31(22(5)32)26-12-11-23(18-24(26)19-30)27(33)29-25(28(34)35)17-21(3)4/h11-12,18,20-21,25H,6-10,13-17,19H2,1-5H3,(H,29,33)(H,34,35)/t25-/m0/s1
• InChIKey: PCRGMFJVFMKSFW-VWLOTQADSA-N
• XLogP: 5.08
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid (CID 110071183) is (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid is CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N[C@@H](CC(C)C)C(=O)O)ccc21.

What is the InChIKey of (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is PCRGMFJVFMKSFW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-20(2)13-16-30-14-9-7-6-8-10-15-31(22(5)32)26-12-11-23(18-24(26)19-30)27(33)29-25(28(34)35)17-21(3)4/h11-12,18,20-21,25H,6-10,13-17,19H2,1-5H3,(H,29,33)(H,34,35)/t25-/m0/s1.

What are the key properties of (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid?

(2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 487.69 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 110071183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).