benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate

C29H33F3N4O6 — CID 5492216

IUPACbenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(=O)[C@@H]1CCCN1[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C29H33F3N4O6/c1-18(33-25(38)19(2)34-28(41)42-17-21-12-7-4-8-13-21)26(39)35-27(40)22-14-9-15-36(22)23(24(37)29(30,31)32)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23H,9,14-17H2,1-2H3,(H,33,38)(H,34,41)(H,35,39,40)/t18-,19-,22-,23-/m0/s1
InChIKeyZRJHXSVRRCBNIQ-ZZTDLJEGSA-N
MW590.60 g/mol
LogP2.66
Rot. Bonds11

About benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 5492216) has the molecular formula C29H33F3N4O6 and a molecular weight of 590.60 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate
PubChem CID5492216
Molecular FormulaC29H33F3N4O6
Molecular Weight590.60 g/mol
Exact Mass590.24
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(=O)[C@@H]1CCCN1[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C29H33F3N4O6/c1-18(33-25(38)19(2)34-28(41)42-17-21-12-7-4-8-13-21)26(39)35-27(40)22-14-9-15-36(22)23(24(37)29(30,31)32)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23H,9,14-17H2,1-2H3,(H,33,38)(H,34,41)(H,35,39,40)/t18-,19-,22-,23-/m0/s1
InChIKeyZRJHXSVRRCBNIQ-ZZTDLJEGSA-N
XLogP2.66
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.60
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate 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

benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 20834250
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[1-[[3-methyl-1-oxo-1-[[1-oxo-1-[(1,1,1-trifluoro-5-methyl-2-oxohexan-3-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71123057
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67784510
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
benzyl N-[(2S)-1-methylpyrrolidine-2-carbonyl]carbamate
CID 90115821

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate (CID 5492216) is benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(=O)[C@@H]1CCCN1[C@@H](Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is ZRJHXSVRRCBNIQ-ZZTDLJEGSA-N. The full InChI is InChI=1S/C29H33F3N4O6/c1-18(33-25(38)19(2)34-28(41)42-17-21-12-7-4-8-13-21)26(39)35-27(40)22-14-9-15-36(22)23(24(37)29(30,31)32)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23H,9,14-17H2,1-2H3,(H,33,38)(H,34,41)(H,35,39,40)/t18-,19-,22-,23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 590.60 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 5492216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).