9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate

C42H44N4O10 — CID 140783783

About 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate

9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate (PubChem CID 140783783) has the molecular formula C42H44N4O10 and a molecular weight of 764.83 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
• PubChem CID: 140783783
• Molecular Formula: C42H44N4O10
• Molecular Weight: 764.83 g/mol
• Exact Mass: 764.31
• IUPAC Name: 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
• SMILES: CC(C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C42H44N4O10/c1-26(2)35(23-39(48)54-25-36-33-10-5-3-8-31(33)32-9-4-6-11-34(32)36)40(49)45-37(12-7-21-44-41(43)50)38(47)22-27-13-15-28(16-14-27)24-55-42(51)56-30-19-17-29(18-20-30)46(52)53/h3-6,8-11,13-20,26,35-37H,7,12,21-25H2,1-2H3,(H,45,49)(H3,43,44,50)/t35-,37-/m0/s1
• InChIKey: XWPYDJLRQXVGMJ-JSXFGMRASA-N
• XLogP: 6.37
• TPSA: 206.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.83
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate (CID 140783783) is 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate is CC(C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

The InChIKey is XWPYDJLRQXVGMJ-JSXFGMRASA-N. The full InChI is InChI=1S/C42H44N4O10/c1-26(2)35(23-39(48)54-25-36-33-10-5-3-8-31(33)32-9-4-6-11-34(32)36)40(49)45-37(12-7-21-44-41(43)50)38(47)22-27-13-15-28(16-14-27)24-55-42(51)56-30-19-17-29(18-20-30)46(52)53/h3-6,8-11,13-20,26,35-37H,7,12,21-25H2,1-2H3,(H,45,49)(H3,43,44,50)/t35-,37-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 764.83 g/mol, XLogP of 6.37, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 140783783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).