9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C66H72N8O10S — CID 58263317

About 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58263317) has the molecular formula C66H72N8O10S and a molecular weight of 1169.41 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58263317
• Molecular Formula: C66H72N8O10S
• Molecular Weight: 1169.41 g/mol
• Exact Mass: 1168.51
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCC[C@H](NC(=O)C1C[C@@H](NS(=O)(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCC1)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)C[C@H](C(C)=O)c1ccccc1
• InChI: InChI=1S/C66H72N8O10S/c1-3-23-57(61(63(78)67-40-49(76)39-55(43(2)75)44-24-9-4-10-25-44)71-72-65(80)69-59(45-26-11-5-12-27-45)46-28-13-6-14-29-46)68-62(77)58-38-48(73-85(82,83)50-32-17-8-18-33-50)41-74(58)64(79)60(47-30-15-7-16-31-47)70-66(81)84-42-56-53-36-21-19-34-51(53)52-35-20-22-37-54(52)56/h4-6,8-14,17-22,24-29,32-37,47-48,55-60,73H,3,7,15-16,23,30-31,38-42H2,1-2H3,(H,67,78)(H,68,77)(H,70,81)(H2,69,72,80)/t48-,55-,57+,58?,60+/m1/s1
• InChIKey: ZLSVYSSXJRTKMB-NDZOJELCSA-N
• XLogP: 8.60
• TPSA: 250.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1169.41
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58263317) is 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCC[C@H](NC(=O)C1C[C@@H](NS(=O)(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCC1)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)C[C@H](C(C)=O)c1ccccc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is ZLSVYSSXJRTKMB-NDZOJELCSA-N. The full InChI is InChI=1S/C66H72N8O10S/c1-3-23-57(61(63(78)67-40-49(76)39-55(43(2)75)44-24-9-4-10-25-44)71-72-65(80)69-59(45-26-11-5-12-27-45)46-28-13-6-14-29-46)68-62(77)58-38-48(73-85(82,83)50-32-17-8-18-33-50)41-74(58)64(79)60(47-30-15-7-16-31-47)70-66(81)84-42-56-53-36-21-19-34-51(53)52-35-20-22-37-54(52)56/h4-6,8-14,17-22,24-29,32-37,47-48,55-60,73H,3,7,15-16,23,30-31,38-42H2,1-2H3,(H,67,78)(H,68,77)(H,70,81)(H2,69,72,80)/t48-,55-,57+,58?,60+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 1169.41 g/mol, XLogP of 8.60, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(1S)-2-[(4R)-4-(benzenesulfonamido)-2-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-[[(4S)-2,5-dioxo-4-phenylhexyl]amino]-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58263317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).