tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate

C35H41N3O5S — CID 66710203

IUPACtert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
SMILESCn1c(-c2ccccc2)cc2cc(S(=O)(=O)NC3CCC(C(=O)N[C@H](CC(=O)OC(C)(C)C)c4ccccc4)CC3)ccc21
InChIInChI=1S/C35H41N3O5S/c1-35(2,3)43-33(39)23-30(24-11-7-5-8-12-24)36-34(40)26-15-17-28(18-16-26)37-44(41,42)29-19-20-31-27(21-29)22-32(38(31)4)25-13-9-6-10-14-25/h5-14,19-22,26,28,30,37H,15-18,23H2,1-4H3,(H,36,40)/t26?,28?,30-/m1/s1
InChIKeyJCEIXZCBADQNRF-IEZXHERLSA-N
MW615.80 g/mol
LogP6.27
Rot. Bonds9

About tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate

tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate (PubChem CID 66710203) has the molecular formula C35H41N3O5S and a molecular weight of 615.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
PubChem CID66710203
Molecular FormulaC35H41N3O5S
Molecular Weight615.80 g/mol
Exact Mass615.28
IUPAC Nametert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
SMILESCn1c(-c2ccccc2)cc2cc(S(=O)(=O)NC3CCC(C(=O)N[C@H](CC(=O)OC(C)(C)C)c4ccccc4)CC3)ccc21
InChIInChI=1S/C35H41N3O5S/c1-35(2,3)43-33(39)23-30(24-11-7-5-8-12-24)36-34(40)26-15-17-28(18-16-26)37-44(41,42)29-19-20-31-27(21-29)22-32(38(31)4)25-13-9-6-10-14-25/h5-14,19-22,26,28,30,37H,15-18,23H2,1-4H3,(H,36,40)/t26?,28?,30-/m1/s1
InChIKeyJCEIXZCBADQNRF-IEZXHERLSA-N
XLogP6.27
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.80
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate (CID 66710203) is tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate is Cn1c(-c2ccccc2)cc2cc(S(=O)(=O)NC3CCC(C(=O)N[C@H](CC(=O)OC(C)(C)C)c4ccccc4)CC3)ccc21.
What is the InChIKey of tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
The InChIKey is JCEIXZCBADQNRF-IEZXHERLSA-N. The full InChI is InChI=1S/C35H41N3O5S/c1-35(2,3)43-33(39)23-30(24-11-7-5-8-12-24)36-34(40)26-15-17-28(18-16-26)37-44(41,42)29-19-20-31-27(21-29)22-32(38(31)4)25-13-9-6-10-14-25/h5-14,19-22,26,28,30,37H,15-18,23H2,1-4H3,(H,36,40)/t26?,28?,30-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate has a molecular weight of 615.80 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 66710203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).