cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate

C43H58N6O10 — CID 10919912

About cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate

cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate (PubChem CID 10919912) has the molecular formula C43H58N6O10 and a molecular weight of 818.97 g/mol. Its IUPAC name is cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate.

Molecular Properties

• Compound Name: cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate
• PubChem CID: 10919912
• Molecular Formula: C43H58N6O10
• Molecular Weight: 818.97 g/mol
• Exact Mass: 818.42
• IUPAC Name: cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate
• SMILES: C[C@@H](NC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cn(COCc2ccccc2)cn1)C(=O)N[C@H](C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C43H58N6O10/c1-29(45-39(52)35(48-42(55)59-43(3,4)5)21-22-37(50)58-34-19-13-8-14-20-34)38(51)47-36(40(53)46-30(2)41(54)57-26-32-17-11-7-12-18-32)23-33-24-49(27-44-33)28-56-25-31-15-9-6-10-16-31/h6-7,9-12,15-18,24,27,29-30,34-36H,8,13-14,19-23,25-26,28H2,1-5H3,(H,45,52)(H,46,53)(H,47,51)(H,48,55)/t29-,30-,35+,36+/m1/s1
• InChIKey: KAZZCOJSAOSOEA-PQFLWIRSSA-N
• XLogP: 4.39
• TPSA: 205.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.97
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate?

The IUPAC name of cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate (CID 10919912) is cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate.

What is the SMILES notation for cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate?

The canonical SMILES for cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate is C[C@@H](NC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cn(COCc2ccccc2)cn1)C(=O)N[C@H](C)C(=O)OCc1ccccc1.

What is the InChIKey of cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate?

The InChIKey is KAZZCOJSAOSOEA-PQFLWIRSSA-N. The full InChI is InChI=1S/C43H58N6O10/c1-29(45-39(52)35(48-42(55)59-43(3,4)5)21-22-37(50)58-34-19-13-8-14-20-34)38(51)47-36(40(53)46-30(2)41(54)57-26-32-17-11-7-12-18-32)23-33-24-49(27-44-33)28-56-25-31-15-9-6-10-16-31/h6-7,9-12,15-18,24,27,29-30,34-36H,8,13-14,19-23,25-26,28H2,1-5H3,(H,45,52)(H,46,53)(H,47,51)(H,48,55)/t29-,30-,35+,36+/m1/s1.

What are the key properties of cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate?

cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate has a molecular weight of 818.97 g/mol, XLogP of 4.39, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate is sourced from PubChem (CID 10919912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).