4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide

C33H31N5O2S — CID 5272594

IUPAC4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1cccnc1)C(=O)c1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C33H31N5O2S/c1-24(27-12-6-3-7-13-27)38(21-25-9-4-2-5-10-25)31(39)22-37(20-26-11-8-18-35-19-26)32(40)29-16-14-28(15-17-29)30-23-41-33(34)36-30/h2-19,23-24H,20-22H2,1H3,(H2,34,36)/t24-/m0/s1
InChIKeyPDKNETUGNRYKTO-DEOSSOPVSA-N
MW561.71 g/mol
LogP6.22
Rot. Bonds10

About 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide

4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 5272594) has the molecular formula C33H31N5O2S and a molecular weight of 561.71 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID5272594
Molecular FormulaC33H31N5O2S
Molecular Weight561.71 g/mol
Exact Mass561.22
IUPAC Name4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1cccnc1)C(=O)c1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C33H31N5O2S/c1-24(27-12-6-3-7-13-27)38(21-25-9-4-2-5-10-25)31(39)22-37(20-26-11-8-18-35-19-26)32(40)29-16-14-28(15-17-29)30-23-41-33(34)36-30/h2-19,23-24H,20-22H2,1H3,(H2,34,36)/t24-/m0/s1
InChIKeyPDKNETUGNRYKTO-DEOSSOPVSA-N
XLogP6.22
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide (CID 5272594) is 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide is C[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1cccnc1)C(=O)c1ccc(-c2csc(N)n2)cc1.
What is the InChIKey of 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is PDKNETUGNRYKTO-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H31N5O2S/c1-24(27-12-6-3-7-13-27)38(21-25-9-4-2-5-10-25)31(39)22-37(20-26-11-8-18-35-19-26)32(40)29-16-14-28(15-17-29)30-23-41-33(34)36-30/h2-19,23-24H,20-22H2,1H3,(H2,34,36)/t24-/m0/s1.
What are the key properties of 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide?
4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 561.71 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 5272594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).