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

C37H49N5O6 — CID 58646670

IUPACtert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-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]2OCc2ccccc2)n1
InChIInChI=1S/C37H49N5O6/c1-37(2,3)48-36(45)40-33-22-30(35(44)39-29-19-11-13-21-32(29)47-25-27-16-8-5-9-17-27)42(41-33)23-34(43)38-28-18-10-12-20-31(28)46-24-26-14-6-4-7-15-26/h4-9,14-17,22,28-29,31-32H,10-13,18-21,23-25H2,1-3H3,(H,38,43)(H,39,44)(H,40,41,45)/t28-,29-,31-,32-/m0/s1
InChIKeyXNFNTZQANHQKEU-ATVIEFTBSA-N
MW659.83 g/mol
LogP6.13
Rot. Bonds12

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

tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate (PubChem CID 58646670) has the molecular formula C37H49N5O6 and a molecular weight of 659.83 g/mol. Its IUPAC name is tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate
PubChem CID58646670
Molecular FormulaC37H49N5O6
Molecular Weight659.83 g/mol
Exact Mass659.37
IUPAC Nametert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-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]2OCc2ccccc2)n1
InChIInChI=1S/C37H49N5O6/c1-37(2,3)48-36(45)40-33-22-30(35(44)39-29-19-11-13-21-32(29)47-25-27-16-8-5-9-17-27)42(41-33)23-34(43)38-28-18-10-12-20-31(28)46-24-26-14-6-4-7-15-26/h4-9,14-17,22,28-29,31-32H,10-13,18-21,23-25H2,1-3H3,(H,38,43)(H,39,44)(H,40,41,45)/t28-,29-,31-,32-/m0/s1
InChIKeyXNFNTZQANHQKEU-ATVIEFTBSA-N
XLogP6.13
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl N-[1-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate
CID 163898134
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-(trifluoromethylsulfonylamino)pyrazole-5-carboxamide
CID 11621743
3-(benzenesulfonamido)-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)pyrazole-5-carboxamide
CID 72992949
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1R,2R)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
CID 58646681
3-[(2-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
CID 11607293
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
CID 11714424
N-methyl-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-(phenylcarbamoylamino)-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
CID 143225439
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
CID 11679300
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide
CID 11498481
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
CID 158364614
3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
CID 58646690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate (CID 58646670) is tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-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]2OCc2ccccc2)n1.
What is the InChIKey of tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate?
The InChIKey is XNFNTZQANHQKEU-ATVIEFTBSA-N. The full InChI is InChI=1S/C37H49N5O6/c1-37(2,3)48-36(45)40-33-22-30(35(44)39-29-19-11-13-21-32(29)47-25-27-16-8-5-9-17-27)42(41-33)23-34(43)38-28-18-10-12-20-31(28)46-24-26-14-6-4-7-15-26/h4-9,14-17,22,28-29,31-32H,10-13,18-21,23-25H2,1-3H3,(H,38,43)(H,39,44)(H,40,41,45)/t28-,29-,31-,32-/m0/s1.
What are the key properties of tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate?
tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate has a molecular weight of 659.83 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 58646670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).