tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate

C30H46N2O6 — CID 70792275

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate
SMILESCC(C)C1CCC(Oc2ccc3c(c2)CCN3C(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H46N2O6/c1-19(2)20-9-11-22(12-10-20)36-23-13-14-25-21(17-23)15-16-32(25)27(34)24(18-26(33)37-29(3,4)5)31-28(35)38-30(6,7)8/h13-14,17,19-20,22,24H,9-12,15-16,18H2,1-8H3,(H,31,35)
InChIKeyYKXROMLRXCUCPD-UHFFFAOYSA-N
MW530.71 g/mol
LogP5.79
Rot. Bonds7

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate (PubChem CID 70792275) has the molecular formula C30H46N2O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate
PubChem CID70792275
Molecular FormulaC30H46N2O6
Molecular Weight530.71 g/mol
Exact Mass530.34
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate
SMILESCC(C)C1CCC(Oc2ccc3c(c2)CCN3C(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H46N2O6/c1-19(2)20-9-11-22(12-10-20)36-23-13-14-25-21(17-23)15-16-32(25)27(34)24(18-26(33)37-29(3,4)5)31-28(35)38-30(6,7)8/h13-14,17,19-20,22,24H,9-12,15-16,18H2,1-8H3,(H,31,35)
InChIKeyYKXROMLRXCUCPD-UHFFFAOYSA-N
XLogP5.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate?
The IUPAC name of 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) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate is CC(C)C1CCC(Oc2ccc3c(c2)CCN3C(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate?
The InChIKey is YKXROMLRXCUCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O6/c1-19(2)20-9-11-22(12-10-20)36-23-13-14-25-21(17-23)15-16-32(25)27(34)24(18-26(33)37-29(3,4)5)31-28(35)38-30(6,7)8/h13-14,17,19-20,22,24H,9-12,15-16,18H2,1-8H3,(H,31,35).
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate has a molecular weight of 530.71 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate is sourced from PubChem (CID 70792275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).