9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate

C45H48F2N4O4 — CID 175109807

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 175109807) has the molecular formula C45H48F2N4O4 and a molecular weight of 746.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 175109807
• Molecular Formula: C45H48F2N4O4
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.36
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(=O)N(CCCNC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C45H48F2N4O4/c1-29(49-44(54)55-28-39-36-18-11-9-16-34(36)35-17-10-12-19-37(35)39)43(53)48-22-13-23-51(30(2)52)42(45(3,4)5)41-24-32(38-25-33(46)20-21-40(38)47)27-50(41)26-31-14-7-6-8-15-31/h6-12,14-21,24-25,27,29,39,42H,13,22-23,26,28H2,1-5H3,(H,48,53)(H,49,54)/t29-,42-/m0/s1
• InChIKey: DIYZKCLQPHSPQL-WHAQVLKXSA-N
• XLogP: 8.85
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate (CID 175109807) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate is CC(=O)N(CCCNC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is DIYZKCLQPHSPQL-WHAQVLKXSA-N. The full InChI is InChI=1S/C45H48F2N4O4/c1-29(49-44(54)55-28-39-36-18-11-9-16-34(36)35-17-10-12-19-37(35)39)43(53)48-22-13-23-51(30(2)52)42(45(3,4)5)41-24-32(38-25-33(46)20-21-40(38)47)27-50(41)26-31-14-7-6-8-15-31/h6-12,14-21,24-25,27,29,39,42H,13,22-23,26,28H2,1-5H3,(H,48,53)(H,49,54)/t29-,42-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 746.90 g/mol, XLogP of 8.85, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175109807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).