[(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate

C35H44F5N3O9 — CID 130434244

IUPAC[(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H](CCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C35H44F5N3O9/c1-5-6-7-8-12-15-24(44)50-23(17-19-41-33(47)49-20-21-13-10-9-11-14-21)31(45)43-22(16-18-42-34(48)52-35(2,3)4)32(46)51-30-28(39)26(37)25(36)27(38)29(30)40/h9-11,13-14,22-23H,5-8,12,15-20H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)/t22-,23+/m0/s1
InChIKeyLXUYEEUKMGGHJJ-XZOQPEGZSA-N
MW745.74 g/mol
LogP6.28
Rot. Bonds19

About [(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate

[(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate (PubChem CID 130434244) has the molecular formula C35H44F5N3O9 and a molecular weight of 745.74 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate
PubChem CID130434244
Molecular FormulaC35H44F5N3O9
Molecular Weight745.74 g/mol
Exact Mass745.30
IUPAC Name[(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H](CCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C35H44F5N3O9/c1-5-6-7-8-12-15-24(44)50-23(17-19-41-33(47)49-20-21-13-10-9-11-14-21)31(45)43-22(16-18-42-34(48)52-35(2,3)4)32(46)51-30-28(39)26(37)25(36)27(38)29(30)40/h9-11,13-14,22-23H,5-8,12,15-20H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)/t22-,23+/m0/s1
InChIKeyLXUYEEUKMGGHJJ-XZOQPEGZSA-N
XLogP6.28
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.74
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate 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

[(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate
CID 121443967
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate
CID 121418835
methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 145435547
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154640258
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate?
The IUPAC name of [(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate (CID 130434244) is [(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate?
The canonical SMILES for [(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate is CCCCCCCC(=O)O[C@H](CCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate?
The InChIKey is LXUYEEUKMGGHJJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C35H44F5N3O9/c1-5-6-7-8-12-15-24(44)50-23(17-19-41-33(47)49-20-21-13-10-9-11-14-21)31(45)43-22(16-18-42-34(48)52-35(2,3)4)32(46)51-30-28(39)26(37)25(36)27(38)29(30)40/h9-11,13-14,22-23H,5-8,12,15-20H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)/t22-,23+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate?
[(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate has a molecular weight of 745.74 g/mol, XLogP of 6.28, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate is sourced from PubChem (CID 130434244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).