tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C32H40F6N4O6 — CID 163202893

IUPACtert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)NCCNC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C32H40F6N4O6/c1-31(2,3)47-29(45)41-19(9-17-11-23(35)25(37)15-21(17)33)13-27(43)39-7-8-40-28(44)14-20(42-30(46)48-32(4,5)6)10-18-12-24(36)26(38)16-22(18)34/h11-12,15-16,19-20H,7-10,13-14H2,1-6H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)/t19-,20?/m1/s1
InChIKeyPLVNTRPPFDLXJX-FIWHBWSRSA-N
MW690.68 g/mol
LogP5.11
Rot. Bonds13

About tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 163202893) has the molecular formula C32H40F6N4O6 and a molecular weight of 690.68 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID163202893
Molecular FormulaC32H40F6N4O6
Molecular Weight690.68 g/mol
Exact Mass690.29
IUPAC Nametert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)NCCNC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C32H40F6N4O6/c1-31(2,3)47-29(45)41-19(9-17-11-23(35)25(37)15-21(17)33)13-27(43)39-7-8-40-28(44)14-20(42-30(46)48-32(4,5)6)10-18-12-24(36)26(38)16-22(18)34/h11-12,15-16,19-20H,7-10,13-14H2,1-6H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)/t19-,20?/m1/s1
InChIKeyPLVNTRPPFDLXJX-FIWHBWSRSA-N
XLogP5.11
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.68
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate with MolForge

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Related Compounds

3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 123167675
methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate
CID 69137266
tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 161466066
3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66728559
(2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid
CID 67377354
tert-butyl N-[4-amino-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123947622
methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 70648300
tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 142688319
tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 87798300
tert-butyl N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 56962685

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 163202893) is tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)NCCNC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is PLVNTRPPFDLXJX-FIWHBWSRSA-N. The full InChI is InChI=1S/C32H40F6N4O6/c1-31(2,3)47-29(45)41-19(9-17-11-23(35)25(37)15-21(17)33)13-27(43)39-7-8-40-28(44)14-20(42-30(46)48-32(4,5)6)10-18-12-24(36)26(38)16-22(18)34/h11-12,15-16,19-20H,7-10,13-14H2,1-6H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)/t19-,20?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 690.68 g/mol, XLogP of 5.11, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 163202893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).