(2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate

C36H29F5N4O7 — CID 156808012

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H29F5N4O7/c37-29-30(38)32(40)34(33(41)31(29)39)52-28(48)17-43-35(49)25(14-19-8-2-1-3-9-19)45-27(47)16-42-26(46)15-44-36(50)51-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25H,14-18H2,(H,42,46)(H,43,49)(H,44,50)(H,45,47)/t25-/m0/s1
InChIKeyLJIUFEGFSFSEGO-VWLOTQADSA-N
MW724.64 g/mol
LogP3.79
Rot. Bonds13

About (2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate (PubChem CID 156808012) has the molecular formula C36H29F5N4O7 and a molecular weight of 724.64 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
PubChem CID156808012
Molecular FormulaC36H29F5N4O7
Molecular Weight724.64 g/mol
Exact Mass724.20
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H29F5N4O7/c37-29-30(38)32(40)34(33(41)31(29)39)52-28(48)17-43-35(49)25(14-19-8-2-1-3-9-19)45-27(47)16-42-26(46)15-44-36(50)51-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25H,14-18H2,(H,42,46)(H,43,49)(H,44,50)(H,45,47)/t25-/m0/s1
InChIKeyLJIUFEGFSFSEGO-VWLOTQADSA-N
XLogP3.79
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.64
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175534304
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 142536946
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
1-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylic acid
CID 156900329
tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
CID 131733680
benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate
CID 171052923
tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126571893
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate
CID 164795128

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate (CID 156808012) is (2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate is O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate?
The InChIKey is LJIUFEGFSFSEGO-VWLOTQADSA-N. The full InChI is InChI=1S/C36H29F5N4O7/c37-29-30(38)32(40)34(33(41)31(29)39)52-28(48)17-43-35(49)25(14-19-8-2-1-3-9-19)45-27(47)16-42-26(46)15-44-36(50)51-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25H,14-18H2,(H,42,46)(H,43,49)(H,44,50)(H,45,47)/t25-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate?
(2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 724.64 g/mol, XLogP of 3.79, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 156808012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).