4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid

C44H64N4O10 — CID 161289180

About 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 161289180) has the molecular formula C44H64N4O10 and a molecular weight of 809.01 g/mol. Its IUPAC name is 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 161289180
• Molecular Formula: C44H64N4O10
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.46
• IUPAC Name: 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)CC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)C1CCC(C(=O)O)CC1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C44H64N4O10/c1-26(2)22-31(39(52)34(49)20-21-36(51)46-37(40(45)53)27-12-8-6-9-13-27)23-35(50)33-24-32(58-44(3,4)5)25-48(33)42(55)38(28-14-10-7-11-15-28)47-41(54)29-16-18-30(19-17-29)43(56)57/h6,8-9,12-13,26,28-33,37-38H,7,10-11,14-25H2,1-5H3,(H2,45,53)(H,46,51)(H,47,54)(H,56,57)/t29?,30?,31?,32-,33+,37+,38+/m1/s1
• InChIKey: VGCTVJYEJGHXPZ-WPWZJONWSA-N
• XLogP: 4.61
• TPSA: 219.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 161289180) is 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid is CC(C)CC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)C1CCC(C(=O)O)CC1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is VGCTVJYEJGHXPZ-WPWZJONWSA-N. The full InChI is InChI=1S/C44H64N4O10/c1-26(2)22-31(39(52)34(49)20-21-36(51)46-37(40(45)53)27-12-8-6-9-13-27)23-35(50)33-24-32(58-44(3,4)5)25-48(33)42(55)38(28-14-10-7-11-15-28)47-41(54)29-16-18-30(19-17-29)43(56)57/h6,8-9,12-13,26,28-33,37-38H,7,10-11,14-25H2,1-5H3,(H2,45,53)(H,46,51)(H,47,54)(H,56,57)/t29?,30?,31?,32-,33+,37+,38+/m1/s1.

What are the key properties of 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?

4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 809.01 g/mol, XLogP of 4.61, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161289180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).