tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate

C30H43N5O6 — CID 163898134

IUPACtert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CC(=O)N[C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C30H43N5O6/c1-30(2,3)41-29(39)33-26-17-23(35(34-26)18-27(37)31-21-13-7-9-15-24(21)36)28(38)32-22-14-8-10-16-25(22)40-19-20-11-5-4-6-12-20/h4-6,11-12,17,21-22,24-25,36H,7-10,13-16,18-19H2,1-3H3,(H,31,37)(H,32,38)(H,33,34,39)/t21-,22+,24-,25+/m1/s1
InChIKeyQHLULHLVRSVEAF-OUMDNPPYSA-N
MW569.70 g/mol
LogP3.91
Rot. Bonds9

About tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate

tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate (PubChem CID 163898134) has the molecular formula C30H43N5O6 and a molecular weight of 569.70 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate
PubChem CID163898134
Molecular FormulaC30H43N5O6
Molecular Weight569.70 g/mol
Exact Mass569.32
IUPAC Nametert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CC(=O)N[C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C30H43N5O6/c1-30(2,3)41-29(39)33-26-17-23(35(34-26)18-27(37)31-21-13-7-9-15-24(21)36)28(38)32-22-14-8-10-16-25(22)40-19-20-11-5-4-6-12-20/h4-6,11-12,17,21-22,24-25,36H,7-10,13-16,18-19H2,1-3H3,(H,31,37)(H,32,38)(H,33,34,39)/t21-,22+,24-,25+/m1/s1
InChIKeyQHLULHLVRSVEAF-OUMDNPPYSA-N
XLogP3.91
TPSA143.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate (CID 163898134) is tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CC(=O)N[C@@H]2CCCC[C@H]2O)n1.
What is the InChIKey of tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate?
The InChIKey is QHLULHLVRSVEAF-OUMDNPPYSA-N. The full InChI is InChI=1S/C30H43N5O6/c1-30(2,3)41-29(39)33-26-17-23(35(34-26)18-27(37)31-21-13-7-9-15-24(21)36)28(38)32-22-14-8-10-16-25(22)40-19-20-11-5-4-6-12-20/h4-6,11-12,17,21-22,24-25,36H,7-10,13-16,18-19H2,1-3H3,(H,31,37)(H,32,38)(H,33,34,39)/t21-,22+,24-,25+/m1/s1.
What are the key properties of tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate?
tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate has a molecular weight of 569.70 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 163898134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).