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

C33H44N4O3S — CID 10144773

IUPACN-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(Cc1cscn1)NCC1CCCCC1
InChIInChI=1S/C33H44N4O3S/c1-33(2,3)37-32(39)30(18-24-14-16-28(17-15-24)40-21-26-12-8-5-9-13-26)36-31(38)29(19-27-22-41-23-35-27)34-20-25-10-6-4-7-11-25/h5,8-9,12-17,22-23,25,29-30,34H,4,6-7,10-11,18-21H2,1-3H3,(H,36,38)(H,37,39)
InChIKeyDPAIPRQKJXNOBG-UHFFFAOYSA-N
MW576.81 g/mol
LogP5.45
Rot. Bonds13

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

N-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 10144773) has the molecular formula C33H44N4O3S and a molecular weight of 576.81 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID10144773
Molecular FormulaC33H44N4O3S
Molecular Weight576.81 g/mol
Exact Mass576.31
IUPAC NameN-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(Cc1cscn1)NCC1CCCCC1
InChIInChI=1S/C33H44N4O3S/c1-33(2,3)37-32(39)30(18-24-14-16-28(17-15-24)40-21-26-12-8-5-9-13-26)36-31(38)29(19-27-22-41-23-35-27)34-20-25-10-6-4-7-11-25/h5,8-9,12-17,22-23,25,29-30,34H,4,6-7,10-11,18-21H2,1-3H3,(H,36,38)(H,37,39)
InChIKeyDPAIPRQKJXNOBG-UHFFFAOYSA-N
XLogP5.45
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.81
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (CID 10144773) is N-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is CC(C)(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(Cc1cscn1)NCC1CCCCC1.
What is the InChIKey of N-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is DPAIPRQKJXNOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O3S/c1-33(2,3)37-32(39)30(18-24-14-16-28(17-15-24)40-21-26-12-8-5-9-13-26)36-31(38)29(19-27-22-41-23-35-27)34-20-25-10-6-4-7-11-25/h5,8-9,12-17,22-23,25,29-30,34H,4,6-7,10-11,18-21H2,1-3H3,(H,36,38)(H,37,39).
What are the key properties of N-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
N-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 576.81 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(cyclohexylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 10144773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).