[(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

C61H80BrN7O9 — CID 157332134

IUPAC[(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCC(=O)O[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OCc2ccccc2)C2CCCCC2)[C@@H]1Cc1c(Br)[nH]c2ccccc12.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](O)[C@H]1Cc1c[nH]c2ccccc12)C1CCCCC1
InChIInChI=1S/C35H43BrN4O6.C26H37N3O3/c1-22(39(3)35(44)45-21-24-12-6-4-7-13-24)33(42)38-31(25-14-8-5-9-15-25)34(43)40-19-18-30(46-23(2)41)29(40)20-27-26-16-10-11-17-28(26)37-32(27)36;1-3-17(2)25(31)28-24(18-9-5-4-6-10-18)26(32)29-14-13-23(30)22(29)15-19-16-27-21-12-8-7-11-20(19)21/h4,6-7,10-13,16-17,22,25,29-31,37H,5,8-9,14-15,18-21H2,1-3H3,(H,38,42);7-8,11-12,16-18,22-24,27,30H,3-6,9-10,13-15H2,1-2H3,(H,28,31)/t22-,29+,30+,31-;17-,22-,23-,24+/m01/s1
InChIKeyBFKIIYXGLWWPBB-JJUOMTMHSA-N
MW1135.25 g/mol
LogP9.51
Rot. Bonds17

About [(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

[(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (PubChem CID 157332134) has the molecular formula C61H80BrN7O9 and a molecular weight of 1135.25 g/mol. Its IUPAC name is [(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound Name[(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
PubChem CID157332134
Molecular FormulaC61H80BrN7O9
Molecular Weight1135.25 g/mol
Exact Mass1133.52
IUPAC Name[(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCC(=O)O[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OCc2ccccc2)C2CCCCC2)[C@@H]1Cc1c(Br)[nH]c2ccccc12.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](O)[C@H]1Cc1c[nH]c2ccccc12)C1CCCCC1
InChIInChI=1S/C35H43BrN4O6.C26H37N3O3/c1-22(39(3)35(44)45-21-24-12-6-4-7-13-24)33(42)38-31(25-14-8-5-9-15-25)34(43)40-19-18-30(46-23(2)41)29(40)20-27-26-16-10-11-17-28(26)37-32(27)36;1-3-17(2)25(31)28-24(18-9-5-4-6-10-18)26(32)29-14-13-23(30)22(29)15-19-16-27-21-12-8-7-11-20(19)21/h4,6-7,10-13,16-17,22,25,29-31,37H,5,8-9,14-15,18-21H2,1-3H3,(H,38,42);7-8,11-12,16-18,22-24,27,30H,3-6,9-10,13-15H2,1-2H3,(H,28,31)/t22-,29+,30+,31-;17-,22-,23-,24+/m01/s1
InChIKeyBFKIIYXGLWWPBB-JJUOMTMHSA-N
XLogP9.51
TPSA206.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.25
LogP ≤ 59.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide with MolForge

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Related Compounds

[2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate
CID 66809252
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
[(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
CID 66810016
[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
CID 66809332
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
benzyl N-[1-[[1-cyclohexyl-2-[4-methylsulfonyl-6-(1-phenylethylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67282662
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
ethyl 4-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 24554003
benzyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 9209002
benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 165005499
4-O-benzyl 6-O-methyl (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;methyl (3aR,6S,6aS)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carboxylate
CID 159905586
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of [(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (CID 157332134) is [(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for [(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for [(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is CC(=O)O[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OCc2ccccc2)C2CCCCC2)[C@@H]1Cc1c(Br)[nH]c2ccccc12.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](O)[C@H]1Cc1c[nH]c2ccccc12)C1CCCCC1.
What is the InChIKey of [(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The InChIKey is BFKIIYXGLWWPBB-JJUOMTMHSA-N. The full InChI is InChI=1S/C35H43BrN4O6.C26H37N3O3/c1-22(39(3)35(44)45-21-24-12-6-4-7-13-24)33(42)38-31(25-14-8-5-9-15-25)34(43)40-19-18-30(46-23(2)41)29(40)20-27-26-16-10-11-17-28(26)37-32(27)36;1-3-17(2)25(31)28-24(18-9-5-4-6-10-18)26(32)29-14-13-23(30)22(29)15-19-16-27-21-12-8-7-11-20(19)21/h4,6-7,10-13,16-17,22,25,29-31,37H,5,8-9,14-15,18-21H2,1-3H3,(H,38,42);7-8,11-12,16-18,22-24,27,30H,3-6,9-10,13-15H2,1-2H3,(H,28,31)/t22-,29+,30+,31-;17-,22-,23-,24+/m01/s1.
What are the key properties of [(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
[(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide has a molecular weight of 1135.25 g/mol, XLogP of 9.51, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 157332134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).