9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C53H52N4O7 — CID 10653164

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10653164) has the molecular formula C53H52N4O7 and a molecular weight of 857.02 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 10653164
• Molecular Formula: C53H52N4O7
• Molecular Weight: 857.02 g/mol
• Exact Mass: 856.38
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCC(CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C53H52N4O7/c58-32-37(55-51(60)49(31-36-18-5-2-6-19-36)57-53(62)64-34-47-44-27-13-9-23-40(44)41-24-10-14-28-45(41)47)20-15-29-54-50(59)48(30-35-16-3-1-4-17-35)56-52(61)63-33-46-42-25-11-7-21-38(42)39-22-8-12-26-43(39)46/h1-14,16-19,21-28,37,46-49,58H,15,20,29-34H2,(H,54,59)(H,55,60)(H,56,61)(H,57,62)/t37?,48-,49-/m0/s1
• InChIKey: ODSJSYLXPNAFLS-VTBVHGSLSA-N
• XLogP: 7.66
• TPSA: 155.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.02
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10653164) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCC(CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is ODSJSYLXPNAFLS-VTBVHGSLSA-N. The full InChI is InChI=1S/C53H52N4O7/c58-32-37(55-51(60)49(31-36-18-5-2-6-19-36)57-53(62)64-34-47-44-27-13-9-23-40(44)41-24-10-14-28-45(41)47)20-15-29-54-50(59)48(30-35-16-3-1-4-17-35)56-52(61)63-33-46-42-25-11-7-21-38(42)39-22-8-12-26-43(39)46/h1-14,16-19,21-28,37,46-49,58H,15,20,29-34H2,(H,54,59)(H,55,60)(H,56,61)(H,57,62)/t37?,48-,49-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 857.02 g/mol, XLogP of 7.66, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10653164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).