(4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid

C28H45N3O7S — CID 5279072

About (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid

(4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid (PubChem CID 5279072) has the molecular formula C28H45N3O7S and a molecular weight of 567.75 g/mol. Its IUPAC name is (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid
• PubChem CID: 5279072
• Molecular Formula: C28H45N3O7S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.30
• IUPAC Name: (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CC1CCCCC1)C(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCc1cccs1
• InChI: InChI=1S/C28H45N3O7S/c1-28(2,3)38-27(37)31-22(17-19-9-5-4-6-10-19)23(32)18-24(33)30-21(13-14-25(34)35)26(36)29-15-7-11-20-12-8-16-39-20/h8,12,16,19,21-23,32H,4-7,9-11,13-15,17-18H2,1-3H3,(H,29,36)(H,30,33)(H,31,37)(H,34,35)/t21-,22?,23?/m0/s1
• InChIKey: HIRZJJRVZQNMPF-UVKLAMSESA-N
• XLogP: 3.76
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid?

The IUPAC name of (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid (CID 5279072) is (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid.

What is the SMILES notation for (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid?

The canonical SMILES for (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid is CC(C)(C)OC(=O)NC(CC1CCCCC1)C(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCc1cccs1.

What is the InChIKey of (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid?

The InChIKey is HIRZJJRVZQNMPF-UVKLAMSESA-N. The full InChI is InChI=1S/C28H45N3O7S/c1-28(2,3)38-27(37)31-22(17-19-9-5-4-6-10-19)23(32)18-24(33)30-21(13-14-25(34)35)26(36)29-15-7-11-20-12-8-16-39-20/h8,12,16,19,21-23,32H,4-7,9-11,13-15,17-18H2,1-3H3,(H,29,36)(H,30,33)(H,31,37)(H,34,35)/t21-,22?,23?/m0/s1.

What are the key properties of (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid?

(4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid has a molecular weight of 567.75 g/mol, XLogP of 3.76, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid is sourced from PubChem (CID 5279072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).