[4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate

C62H73ClF3N7O10 — CID 59081395

About [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate

[4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate (PubChem CID 59081395) has the molecular formula C62H73ClF3N7O10 and a molecular weight of 1168.75 g/mol. Its IUPAC name is [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate
• PubChem CID: 59081395
• Molecular Formula: C62H73ClF3N7O10
• Molecular Weight: 1168.75 g/mol
• Exact Mass: 1167.51
• IUPAC Name: [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate
• SMILES: CNCCOCCN(C(=O)OCc1ccc(NC(=O)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(Cl)C(F)(F)F
• InChI: InChI=1S/C62H73ClF3N7O10/c1-38(2)34-53(71-57(76)54(39(3)4)72-60(78)82-37-51-48-22-12-8-18-44(48)45-19-9-13-23-49(45)51)56(75)70-52(24-14-15-29-68-59(77)81-36-50-46-20-10-6-16-42(46)43-17-7-11-21-47(43)50)55(74)69-41-27-25-40(26-28-41)35-83-61(79)73(58(63)62(64,65)66)31-33-80-32-30-67-5/h6-13,16-23,25-28,38-39,50-54,58,67H,14-15,24,29-37H2,1-5H3,(H,68,77)(H,69,74)(H,70,75)(H,71,76)(H,72,78)
• InChIKey: LQBUVVFMHPVXDM-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 214.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1168.75
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate?

The IUPAC name of [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate (CID 59081395) is [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate.

What is the SMILES notation for [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate?

The canonical SMILES for [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate is CNCCOCCN(C(=O)OCc1ccc(NC(=O)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(Cl)C(F)(F)F.

What is the InChIKey of [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate?

The InChIKey is LQBUVVFMHPVXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H73ClF3N7O10/c1-38(2)34-53(71-57(76)54(39(3)4)72-60(78)82-37-51-48-22-12-8-18-44(48)45-19-9-13-23-49(45)51)56(75)70-52(24-14-15-29-68-59(77)81-36-50-46-20-10-6-16-42(46)43-17-7-11-21-47(43)50)55(74)69-41-27-25-40(26-28-41)35-83-61(79)73(58(63)62(64,65)66)31-33-80-32-30-67-5/h6-13,16-23,25-28,38-39,50-54,58,67H,14-15,24,29-37H2,1-5H3,(H,68,77)(H,69,74)(H,70,75)(H,71,76)(H,72,78).

What are the key properties of [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate?

[4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate has a molecular weight of 1168.75 g/mol, XLogP of 10.21, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate is sourced from PubChem (CID 59081395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).