N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide

C30H44N4O4 — CID 129226903

IUPACN-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide
SMILESCCCn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)cc1-c1c(OC)cccc1OC
InChIInChI=1S/C30H44N4O4/c1-4-18-34-25(29-26(37-2)14-9-15-27(29)38-3)20-24(33-34)30(36)32-23(17-16-21-10-6-5-7-11-21)19-28(35)31-22-12-8-13-22/h9,14-15,20-23H,4-8,10-13,16-19H2,1-3H3,(H,31,35)(H,32,36)/t23-/m0/s1
InChIKeyRYNFPGCGHBLDNG-QHCPKHFHSA-N
MW524.71 g/mol
LogP5.49
Rot. Bonds13

About N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide

N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide (PubChem CID 129226903) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide
PubChem CID129226903
Molecular FormulaC30H44N4O4
Molecular Weight524.71 g/mol
Exact Mass524.34
IUPAC NameN-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide
SMILESCCCn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)cc1-c1c(OC)cccc1OC
InChIInChI=1S/C30H44N4O4/c1-4-18-34-25(29-26(37-2)14-9-15-27(29)38-3)20-24(33-34)30(36)32-23(17-16-21-10-6-5-7-11-21)19-28(35)31-22-12-8-13-22/h9,14-15,20-23H,4-8,10-13,16-19H2,1-3H3,(H,31,35)(H,32,36)/t23-/m0/s1
InChIKeyRYNFPGCGHBLDNG-QHCPKHFHSA-N
XLogP5.49
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide (CID 129226903) is N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide is CCCn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)cc1-c1c(OC)cccc1OC.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide?
The InChIKey is RYNFPGCGHBLDNG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-4-18-34-25(29-26(37-2)14-9-15-27(29)38-3)20-24(33-34)30(36)32-23(17-16-21-10-6-5-7-11-21)19-28(35)31-22-12-8-13-22/h9,14-15,20-23H,4-8,10-13,16-19H2,1-3H3,(H,31,35)(H,32,36)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide has a molecular weight of 524.71 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide is sourced from PubChem (CID 129226903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).