benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

C39H48FN5O7 — CID 123187485

IUPACbenzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(NCC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CC(=O)C2C1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C39H48FN5O7/c1-23(41-19-32(47)52-39(2,3)4)36(48)43-33(25-13-9-6-10-14-25)37(49)44-21-31(46)35-34(44)29(28-18-42-30-17-26(40)15-16-27(28)30)20-45(35)38(50)51-22-24-11-7-5-8-12-24/h5,7-8,11-12,15-18,23,25,29,33-35,41-42H,6,9-10,13-14,19-22H2,1-4H3,(H,43,48)/t23?,29-,33?,34?,35?/m1/s1
InChIKeyGOSSJHKMQPSILK-RLNBWNFQSA-N
MW717.84 g/mol
LogP4.58
Rot. Bonds10

About benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 123187485) has the molecular formula C39H48FN5O7 and a molecular weight of 717.84 g/mol. Its IUPAC name is benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID123187485
Molecular FormulaC39H48FN5O7
Molecular Weight717.84 g/mol
Exact Mass717.35
IUPAC Namebenzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(NCC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CC(=O)C2C1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C39H48FN5O7/c1-23(41-19-32(47)52-39(2,3)4)36(48)43-33(25-13-9-6-10-14-25)37(49)44-21-31(46)35-34(44)29(28-18-42-30-17-26(40)15-16-27(28)30)20-45(35)38(50)51-22-24-11-7-5-8-12-24/h5,7-8,11-12,15-18,23,25,29,33-35,41-42H,6,9-10,13-14,19-22H2,1-4H3,(H,43,48)/t23?,29-,33?,34?,35?/m1/s1
InChIKeyGOSSJHKMQPSILK-RLNBWNFQSA-N
XLogP4.58
TPSA150.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.84
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate with MolForge

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Related Compounds

1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 143960712
benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 67410861
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(2,2,2-trifluoroacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45137796
tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58446149
benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67410225
ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate
CID 67407566
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45137640
4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 163919229
tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate
CID 67412114
bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane
CID 143960851
benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 159757332
(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 143960887

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (CID 123187485) is benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is CC(NCC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CC(=O)C2C1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is GOSSJHKMQPSILK-RLNBWNFQSA-N. The full InChI is InChI=1S/C39H48FN5O7/c1-23(41-19-32(47)52-39(2,3)4)36(48)43-33(25-13-9-6-10-14-25)37(49)44-21-31(46)35-34(44)29(28-18-42-30-17-26(40)15-16-27(28)30)20-45(35)38(50)51-22-24-11-7-5-8-12-24/h5,7-8,11-12,15-18,23,25,29,33-35,41-42H,6,9-10,13-14,19-22H2,1-4H3,(H,43,48)/t23?,29-,33?,34?,35?/m1/s1.
What are the key properties of benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 717.84 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 123187485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).