N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide

C33H44N4O3S — CID 10196703

IUPACN-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCN(C1CCCCC1)C(Cc1cscn1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C33H44N4O3S/c1-33(2,3)36-31(38)29(19-24-15-17-28(18-16-24)40-21-25-11-7-5-8-12-25)35-32(39)30(20-26-22-41-23-34-26)37(4)27-13-9-6-10-14-27/h5,7-8,11-12,15-18,22-23,27,29-30H,6,9-10,13-14,19-21H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyCJKDPUWMGRUUHJ-UHFFFAOYSA-N
MW576.81 g/mol
LogP5.54
Rot. Bonds12

About N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide

N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 10196703) has the molecular formula C33H44N4O3S and a molecular weight of 576.81 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID10196703
Molecular FormulaC33H44N4O3S
Molecular Weight576.81 g/mol
Exact Mass576.31
IUPAC NameN-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCN(C1CCCCC1)C(Cc1cscn1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C33H44N4O3S/c1-33(2,3)36-31(38)29(19-24-15-17-28(18-16-24)40-21-25-11-7-5-8-12-25)35-32(39)30(20-26-22-41-23-34-26)37(4)27-13-9-6-10-14-27/h5,7-8,11-12,15-18,22-23,27,29-30H,6,9-10,13-14,19-21H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyCJKDPUWMGRUUHJ-UHFFFAOYSA-N
XLogP5.54
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.81
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (CID 10196703) is N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is CN(C1CCCCC1)C(Cc1cscn1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is CJKDPUWMGRUUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O3S/c1-33(2,3)36-31(38)29(19-24-15-17-28(18-16-24)40-21-25-11-7-5-8-12-25)35-32(39)30(20-26-22-41-23-34-26)37(4)27-13-9-6-10-14-27/h5,7-8,11-12,15-18,22-23,27,29-30H,6,9-10,13-14,19-21H2,1-4H3,(H,35,39)(H,36,38).
What are the key properties of N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 576.81 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[cyclohexyl(methyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 10196703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).