tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate

C51H73FN8O10S — CID 156698061

About tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 156698061) has the molecular formula C51H73FN8O10S and a molecular weight of 1009.26 g/mol. Its IUPAC name is tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 156698061
• Molecular Formula: C51H73FN8O10S
• Molecular Weight: 1009.26 g/mol
• Exact Mass: 1008.52
• IUPAC Name: tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCN(S(=O)(=O)NCc2ccc(F)cc2)CC1
• InChI: InChI=1S/C51H73FN8O10S/c1-35(2)31-41(56-45(62)42(32-36-17-11-9-12-18-36)57-46(63)43(33-37-19-13-10-14-20-37)58-49(66)70-51(6,7)8)44(61)55-40(21-15-16-26-53-48(65)69-50(3,4)5)47(64)59-27-29-60(30-28-59)71(67,68)54-34-38-22-24-39(52)25-23-38/h9-14,17-20,22-25,35,40-43,54H,15-16,21,26-34H2,1-8H3,(H,53,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)/t40-,41-,42-,43-/m1/s1
• InChIKey: WVUNWMZGSWRWJC-MRWFHJSOSA-N
• XLogP: 4.88
• TPSA: 233.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.26
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate (CID 156698061) is tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCN(S(=O)(=O)NCc2ccc(F)cc2)CC1.

What is the InChIKey of tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is WVUNWMZGSWRWJC-MRWFHJSOSA-N. The full InChI is InChI=1S/C51H73FN8O10S/c1-35(2)31-41(56-45(62)42(32-36-17-11-9-12-18-36)57-46(63)43(33-37-19-13-10-14-20-37)58-49(66)70-51(6,7)8)44(61)55-40(21-15-16-26-53-48(65)69-50(3,4)5)47(64)59-27-29-60(30-28-59)71(67,68)54-34-38-22-24-39(52)25-23-38/h9-14,17-20,22-25,35,40-43,54H,15-16,21,26-34H2,1-8H3,(H,53,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)/t40-,41-,42-,43-/m1/s1.

What are the key properties of tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1009.26 g/mol, XLogP of 4.88, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 156698061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).