1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide

C36H43N5O5 — CID 163702895

IUPAC1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide
SMILESCOc1cccc(OCc2ccccc2)c1-c1cc(C(=O)N[C@]2(CC(=O)NCc3ncco3)CC2C(C)C)nn1C1CCCCC1
InChIInChI=1S/C36H43N5O5/c1-24(2)27-20-36(27,21-32(42)38-22-33-37-17-18-45-33)39-35(43)28-19-29(41(40-28)26-13-8-5-9-14-26)34-30(44-3)15-10-16-31(34)46-23-25-11-6-4-7-12-25/h4,6-7,10-12,15-19,24,26-27H,5,8-9,13-14,20-23H2,1-3H3,(H,38,42)(H,39,43)/t27?,36-/m0/s1
InChIKeyKCOMLTVLMDWFOH-OQEBKJQMSA-N
MW625.77 g/mol
LogP6.48
Rot. Bonds13

About 1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide

1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide (PubChem CID 163702895) has the molecular formula C36H43N5O5 and a molecular weight of 625.77 g/mol. Its IUPAC name is 1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide
PubChem CID163702895
Molecular FormulaC36H43N5O5
Molecular Weight625.77 g/mol
Exact Mass625.33
IUPAC Name1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide
SMILESCOc1cccc(OCc2ccccc2)c1-c1cc(C(=O)N[C@]2(CC(=O)NCc3ncco3)CC2C(C)C)nn1C1CCCCC1
InChIInChI=1S/C36H43N5O5/c1-24(2)27-20-36(27,21-32(42)38-22-33-37-17-18-45-33)39-35(43)28-19-29(41(40-28)26-13-8-5-9-14-26)34-30(44-3)15-10-16-31(34)46-23-25-11-6-4-7-12-25/h4,6-7,10-12,15-19,24,26-27H,5,8-9,13-14,20-23H2,1-3H3,(H,38,42)(H,39,43)/t27?,36-/m0/s1
InChIKeyKCOMLTVLMDWFOH-OQEBKJQMSA-N
XLogP6.48
TPSA120.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide?
The IUPAC name of 1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide (CID 163702895) is 1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide is COc1cccc(OCc2ccccc2)c1-c1cc(C(=O)N[C@]2(CC(=O)NCc3ncco3)CC2C(C)C)nn1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide?
The InChIKey is KCOMLTVLMDWFOH-OQEBKJQMSA-N. The full InChI is InChI=1S/C36H43N5O5/c1-24(2)27-20-36(27,21-32(42)38-22-33-37-17-18-45-33)39-35(43)28-19-29(41(40-28)26-13-8-5-9-14-26)34-30(44-3)15-10-16-31(34)46-23-25-11-6-4-7-12-25/h4,6-7,10-12,15-19,24,26-27H,5,8-9,13-14,20-23H2,1-3H3,(H,38,42)(H,39,43)/t27?,36-/m0/s1.
What are the key properties of 1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide?
1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide has a molecular weight of 625.77 g/mol, XLogP of 6.48, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide is sourced from PubChem (CID 163702895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).