(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

C39H66N6O11 — CID 6481508

About (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (PubChem CID 6481508) has the molecular formula C39H66N6O11 and a molecular weight of 794.99 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]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic 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]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
• PubChem CID: 6481508
• Molecular Formula: C39H66N6O11
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.48
• IUPAC Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
• SMILES: CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C39H66N6O11/c1-9-13-27(32(47)35(50)40-21-29(46)43-31(36(51)52)26-16-18-45(19-17-26)38(54)56-39(6,7)8)41-33(48)28(20-23(2)3)42-34(49)30(25-14-11-10-12-15-25)44-37(53)55-22-24(4)5/h23-28,30-31H,9-22H2,1-8H3,(H,40,50)(H,41,48)(H,42,49)(H,43,46)(H,44,53)(H,51,52)/t27?,28-,30-,31-/m0/s1
• InChIKey: VEYKAQHNVQSMEK-OOWXYQDFSA-N
• XLogP: 3.04
• TPSA: 238.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic 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]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (CID 6481508) is (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic 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]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic 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]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.

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]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?

The InChIKey is VEYKAQHNVQSMEK-OOWXYQDFSA-N. The full InChI is InChI=1S/C39H66N6O11/c1-9-13-27(32(47)35(50)40-21-29(46)43-31(36(51)52)26-16-18-45(19-17-26)38(54)56-39(6,7)8)41-33(48)28(20-23(2)3)42-34(49)30(25-14-11-10-12-15-25)44-37(53)55-22-24(4)5/h23-28,30-31H,9-22H2,1-8H3,(H,40,50)(H,41,48)(H,42,49)(H,43,46)(H,44,53)(H,51,52)/t27?,28-,30-,31-/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]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?

(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid has a molecular weight of 794.99 g/mol, XLogP of 3.04, 19 rotatable bonds, 6 hydrogen bond donors, and 10 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]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 6481508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).