trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate

C30H42N4O6 — CID 170081334

IUPACtrans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1nc(-c2onc(C)c2NC(=O)O[C@H](C)C2CCCC2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C30H42N4O6/c1-17-23(32-27(35)21-13-9-10-14-22(21)28(36)39-30(4,5)6)15-16-24(31-17)26-25(18(2)34-40-26)33-29(37)38-19(3)20-11-7-8-12-20/h15-16,19-22H,7-14H2,1-6H3,(H,32,35)(H,33,37)/t19-,21+,22+/m1/s1
InChIKeyBUMUSYXDCKWCKD-HJNYFJLDSA-N
MW554.69 g/mol
LogP6.57
Rot. Bonds7

About trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate

trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 170081334) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID170081334
Molecular FormulaC30H42N4O6
Molecular Weight554.69 g/mol
Exact Mass554.31
IUPAC Nametrans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1nc(-c2onc(C)c2NC(=O)O[C@H](C)C2CCCC2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C30H42N4O6/c1-17-23(32-27(35)21-13-9-10-14-22(21)28(36)39-30(4,5)6)15-16-24(31-17)26-25(18(2)34-40-26)33-29(37)38-19(3)20-11-7-8-12-20/h15-16,19-22H,7-14H2,1-6H3,(H,32,35)(H,33,37)/t19-,21+,22+/m1/s1
InChIKeyBUMUSYXDCKWCKD-HJNYFJLDSA-N
XLogP6.57
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate (CID 170081334) is trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate is Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)C2CCCC2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is BUMUSYXDCKWCKD-HJNYFJLDSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-17-23(32-27(35)21-13-9-10-14-22(21)28(36)39-30(4,5)6)15-16-24(31-17)26-25(18(2)34-40-26)33-29(37)38-19(3)20-11-7-8-12-20/h15-16,19-22H,7-14H2,1-6H3,(H,32,35)(H,33,37)/t19-,21+,22+/m1/s1.
What are the key properties of trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate?
trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2S)-2-[[6-[4-[[(1R)-1-cyclopentylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 170081334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).