3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C53H80N4O10 — CID 158572696

IUPAC3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)C1CCC(Oc2ccc3c(c2)CCN3C(=O)C(N)CC(=O)O)CC1.CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N1CCc2cc(OC3CCC(C(C)(C)C)CC3)ccc21
InChIInChI=1S/C31H48N2O6.C22H32N2O4/c1-29(2,3)21-10-12-22(13-11-21)37-23-14-15-25-20(18-23)16-17-33(25)27(35)24(19-26(34)38-30(4,5)6)32-28(36)39-31(7,8)9;1-22(2,3)15-4-6-16(7-5-15)28-17-8-9-19-14(12-17)10-11-24(19)21(27)18(23)13-20(25)26/h14-15,18,21-22,24H,10-13,16-17,19H2,1-9H3,(H,32,36);8-9,12,15-16,18H,4-7,10-11,13,23H2,1-3H3,(H,25,26)
InChIKeyHSGYPSUPEHBMEL-UHFFFAOYSA-N
MW933.24 g/mol
LogP9.55
Rot. Bonds11

About 3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 158572696) has the molecular formula C53H80N4O10 and a molecular weight of 933.24 g/mol. Its IUPAC name is 3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID158572696
Molecular FormulaC53H80N4O10
Molecular Weight933.24 g/mol
Exact Mass932.59
IUPAC Name3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)C1CCC(Oc2ccc3c(c2)CCN3C(=O)C(N)CC(=O)O)CC1.CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N1CCc2cc(OC3CCC(C(C)(C)C)CC3)ccc21
InChIInChI=1S/C31H48N2O6.C22H32N2O4/c1-29(2,3)21-10-12-22(13-11-21)37-23-14-15-25-20(18-23)16-17-33(25)27(35)24(19-26(34)38-30(4,5)6)32-28(36)39-31(7,8)9;1-22(2,3)15-4-6-16(7-5-15)28-17-8-9-19-14(12-17)10-11-24(19)21(27)18(23)13-20(25)26/h14-15,18,21-22,24H,10-13,16-17,19H2,1-9H3,(H,32,36);8-9,12,15-16,18H,4-7,10-11,13,23H2,1-3H3,(H,25,26)
InChIKeyHSGYPSUPEHBMEL-UHFFFAOYSA-N
XLogP9.55
TPSA187.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.24
LogP ≤ 59.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate
CID 70792275
tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
CID 70792249
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 58020635
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68831261
tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131729799
tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 68832286
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68832071
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid
CID 66926337
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid
CID 51002210
tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140545431
3-[4-[4-(1-methylpiperidin-4-yl)oxycyclohexyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71225022
bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid
CID 161223304

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of 3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 158572696) is 3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for 3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for 3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)C1CCC(Oc2ccc3c(c2)CCN3C(=O)C(N)CC(=O)O)CC1.CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N1CCc2cc(OC3CCC(C(C)(C)C)CC3)ccc21.
What is the InChIKey of 3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is HSGYPSUPEHBMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O6.C22H32N2O4/c1-29(2,3)21-10-12-22(13-11-21)37-23-14-15-25-20(18-23)16-17-33(25)27(35)24(19-26(34)38-30(4,5)6)32-28(36)39-31(7,8)9;1-22(2,3)15-4-6-16(7-5-15)28-17-8-9-19-14(12-17)10-11-24(19)21(27)18(23)13-20(25)26/h14-15,18,21-22,24H,10-13,16-17,19H2,1-9H3,(H,32,36);8-9,12,15-16,18H,4-7,10-11,13,23H2,1-3H3,(H,25,26).
What are the key properties of 3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 933.24 g/mol, XLogP of 9.55, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;tert-butyl 4-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 158572696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).