benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

C51H45N3O6 — CID 101243996

About benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 101243996) has the molecular formula C51H45N3O6 and a molecular weight of 795.94 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
• PubChem CID: 101243996
• Molecular Formula: C51H45N3O6
• Molecular Weight: 795.94 g/mol
• Exact Mass: 795.33
• IUPAC Name: benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
• SMILES: O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccccc2)cc1)OCc1ccccc1
• InChI: InChI=1S/C51H45N3O6/c55-48-46(39-24-12-4-13-25-39)44(38-22-10-3-11-23-38)45(47(48)40-26-14-5-15-27-40)41-29-31-42(32-30-41)53-49(56)43(54-51(58)60-35-37-20-8-2-9-21-37)28-16-17-33-52-50(57)59-34-36-18-6-1-7-19-36/h1-15,18-27,29-32,43H,16-17,28,33-35H2,(H,52,57)(H,53,56)(H,54,58)/t43-/m0/s1
• InChIKey: DHSAYSABBZDSPZ-QLKFWGTOSA-N
• XLogP: 10.12
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.94
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (CID 101243996) is benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccccc2)cc1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?

The InChIKey is DHSAYSABBZDSPZ-QLKFWGTOSA-N. The full InChI is InChI=1S/C51H45N3O6/c55-48-46(39-24-12-4-13-25-39)44(38-22-10-3-11-23-38)45(47(48)40-26-14-5-15-27-40)41-29-31-42(32-30-41)53-49(56)43(54-51(58)60-35-37-20-8-2-9-21-37)28-16-17-33-52-50(57)59-34-36-18-6-1-7-19-36/h1-15,18-27,29-32,43H,16-17,28,33-35H2,(H,52,57)(H,53,56)(H,54,58)/t43-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?

benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 795.94 g/mol, XLogP of 10.12, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 101243996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).