(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid

C32H53N5O9 — CID 89390569

About (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid

(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid (PubChem CID 89390569) has the molecular formula C32H53N5O9 and a molecular weight of 651.80 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid
• PubChem CID: 89390569
• Molecular Formula: C32H53N5O9
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.38
• IUPAC Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid
• SMILES: C=CC[C@H](NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C32H53N5O9/c1-7-12-22(27(39)30(42)33-17-25(38)34-23(13-8-2)31(43)44)35-28(40)24(16-19(3)4)36-29(41)26(21-14-10-9-11-15-21)37-32(45)46-18-20(5)6/h8,19-24,26H,2,7,9-18H2,1,3-6H3,(H,33,42)(H,34,38)(H,35,40)(H,36,41)(H,37,45)(H,43,44)/t22?,23-,24-,26-/m0/s1
• InChIKey: AKFQPXAHRUVSKS-JXXSUMLHSA-N
• XLogP: 1.96
• TPSA: 209.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid?

The IUPAC name of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid (CID 89390569) is (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid.

What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid?

The canonical SMILES for (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid is C=CC[C@H](NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid?

The InChIKey is AKFQPXAHRUVSKS-JXXSUMLHSA-N. The full InChI is InChI=1S/C32H53N5O9/c1-7-12-22(27(39)30(42)33-17-25(38)34-23(13-8-2)31(43)44)35-28(40)24(16-19(3)4)36-29(41)26(21-14-10-9-11-15-21)37-32(45)46-18-20(5)6/h8,19-24,26H,2,7,9-18H2,1,3-6H3,(H,33,42)(H,34,38)(H,35,40)(H,36,41)(H,37,45)(H,43,44)/t22?,23-,24-,26-/m0/s1.

What are the key properties of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid?

(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid has a molecular weight of 651.80 g/mol, XLogP of 1.96, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid is sourced from PubChem (CID 89390569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).