(2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid

C32H39N5O6 — CID 146026095

About (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid

(2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid (PubChem CID 146026095) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
• PubChem CID: 146026095
• Molecular Formula: C32H39N5O6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
• SMILES: CC(C)[C@@H](NC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
• InChI: InChI=1S/C32H39N5O6/c1-21(2)29(30(40)35-25(31(41)42)13-9-19-34-32(33)43)36-27(38)15-7-8-16-28(39)37-20-24-12-4-3-10-22(24)17-18-23-11-5-6-14-26(23)37/h3-6,10-12,14,21,25,29H,7-9,13,15-16,19-20H2,1-2H3,(H,35,40)(H,36,38)(H,41,42)(H3,33,34,43)/t25-,29+/m0/s1
• InChIKey: IMBGHUHYLUKXPQ-ABYGYWHVSA-N
• XLogP: 2.65
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid (CID 146026095) is (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid is CC(C)[C@@H](NC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The InChIKey is IMBGHUHYLUKXPQ-ABYGYWHVSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-21(2)29(30(40)35-25(31(41)42)13-9-19-34-32(33)43)36-27(38)15-7-8-16-28(39)37-20-24-12-4-3-10-22(24)17-18-23-11-5-6-14-26(23)37/h3-6,10-12,14,21,25,29H,7-9,13,15-16,19-20H2,1-2H3,(H,35,40)(H,36,38)(H,41,42)(H3,33,34,43)/t25-,29+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid?

(2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid has a molecular weight of 589.69 g/mol, XLogP of 2.65, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 146026095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).