(2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid

C29H41FN4O5 — CID 163475217

IUPAC(2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
SMILESC=C(N[C@H](C(=O)CN1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)O)C1CCCCC1)NC(C)(C)C
InChIInChI=1S/C29H41FN4O5/c1-18(32-29(2,3)4)31-26(19-9-6-5-7-10-19)25(35)17-33-15-21(13-24(33)27(36)37)39-28(38)34-14-20-11-8-12-23(30)22(20)16-34/h8,11-12,19,21,24,26,31-32H,1,5-7,9-10,13-17H2,2-4H3,(H,36,37)/t21-,24+,26+/m1/s1
InChIKeyBZVOOHWLKYGRRX-DSBYRVASSA-N
MW544.67 g/mol
LogP3.77
Rot. Bonds9

About (2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid (PubChem CID 163475217) has the molecular formula C29H41FN4O5 and a molecular weight of 544.67 g/mol. Its IUPAC name is (2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
PubChem CID163475217
Molecular FormulaC29H41FN4O5
Molecular Weight544.67 g/mol
Exact Mass544.31
IUPAC Name(2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
SMILESC=C(N[C@H](C(=O)CN1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)O)C1CCCCC1)NC(C)(C)C
InChIInChI=1S/C29H41FN4O5/c1-18(32-29(2,3)4)31-26(19-9-6-5-7-10-19)25(35)17-33-15-21(13-24(33)27(36)37)39-28(38)34-14-20-11-8-12-23(30)22(20)16-34/h8,11-12,19,21,24,26,31-32H,1,5-7,9-10,13-17H2,2-4H3,(H,36,37)/t21-,24+,26+/m1/s1
InChIKeyBZVOOHWLKYGRRX-DSBYRVASSA-N
XLogP3.77
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid 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

(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid
CID 143688942
(1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 143688959
[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 24862947
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 58001536
2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
CID 68978593
[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68799027
[(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 24987894
(2S)-1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-4-(7-fluoro-1,3,3a,4-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70299026
[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25255303
[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid
CID 24862874
[(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 143519964

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid (CID 163475217) is (2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid is C=C(N[C@H](C(=O)CN1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)O)C1CCCCC1)NC(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is BZVOOHWLKYGRRX-DSBYRVASSA-N. The full InChI is InChI=1S/C29H41FN4O5/c1-18(32-29(2,3)4)31-26(19-9-6-5-7-10-19)25(35)17-33-15-21(13-24(33)27(36)37)39-28(38)34-14-20-11-8-12-23(30)22(20)16-34/h8,11-12,19,21,24,26,31-32H,1,5-7,9-10,13-17H2,2-4H3,(H,36,37)/t21-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 544.67 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163475217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).