[(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate

C27H42FN3O4 — CID 23648382

IUPAC[(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate
SMILESCOCCN(C)C(=O)[C@H](CC1CCCCC1)OC(=O)N[C@@H](C)CN1CC(C)(C)c2cc(F)ccc21
InChIInChI=1S/C27H42FN3O4/c1-19(17-31-18-27(2,3)22-16-21(28)11-12-23(22)31)29-26(33)35-24(15-20-9-7-6-8-10-20)25(32)30(4)13-14-34-5/h11-12,16,19-20,24H,6-10,13-15,17-18H2,1-5H3,(H,29,33)/t19-,24-/m0/s1
InChIKeyBVUVFXYKXLUFDM-CYFREDJKSA-N
MW491.65 g/mol
LogP4.48
Rot. Bonds10

About [(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate

[(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate (PubChem CID 23648382) has the molecular formula C27H42FN3O4 and a molecular weight of 491.65 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate
PubChem CID23648382
Molecular FormulaC27H42FN3O4
Molecular Weight491.65 g/mol
Exact Mass491.32
IUPAC Name[(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate
SMILESCOCCN(C)C(=O)[C@H](CC1CCCCC1)OC(=O)N[C@@H](C)CN1CC(C)(C)c2cc(F)ccc21
InChIInChI=1S/C27H42FN3O4/c1-19(17-31-18-27(2,3)22-16-21(28)11-12-23(22)31)29-26(33)35-24(15-20-9-7-6-8-10-20)25(32)30(4)13-14-34-5/h11-12,16,19-20,24H,6-10,13-15,17-18H2,1-5H3,(H,29,33)/t19-,24-/m0/s1
InChIKeyBVUVFXYKXLUFDM-CYFREDJKSA-N
XLogP4.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
The IUPAC name of [(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate (CID 23648382) is [(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
The canonical SMILES for [(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate is COCCN(C)C(=O)[C@H](CC1CCCCC1)OC(=O)N[C@@H](C)CN1CC(C)(C)c2cc(F)ccc21.
What is the InChIKey of [(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
The InChIKey is BVUVFXYKXLUFDM-CYFREDJKSA-N. The full InChI is InChI=1S/C27H42FN3O4/c1-19(17-31-18-27(2,3)22-16-21(28)11-12-23(22)31)29-26(33)35-24(15-20-9-7-6-8-10-20)25(32)30(4)13-14-34-5/h11-12,16,19-20,24H,6-10,13-15,17-18H2,1-5H3,(H,29,33)/t19-,24-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
[(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate has a molecular weight of 491.65 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 23648382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).