tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate

C35H41N5O5S — CID 166172395

About tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate

tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate (PubChem CID 166172395) has the molecular formula C35H41N5O5S and a molecular weight of 643.81 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate
• PubChem CID: 166172395
• Molecular Formula: C35H41N5O5S
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.28
• IUPAC Name: tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate
• SMILES: COC[C@H](NC(=O)c1cccc(C(C)(C)CNC(=O)OC(C)(C)C)c1)C(=O)Nc1nc(-c2cccc(-c3ccnc(C)c3)c2)cs1
• InChI: InChI=1S/C35H41N5O5S/c1-22-16-24(14-15-36-22)23-10-8-11-25(17-23)29-20-46-32(39-29)40-31(42)28(19-44-7)38-30(41)26-12-9-13-27(18-26)35(5,6)21-37-33(43)45-34(2,3)4/h8-18,20,28H,19,21H2,1-7H3,(H,37,43)(H,38,41)(H,39,40,42)/t28-/m0/s1
• InChIKey: SSUADMUWPYVODY-NDEPHWFRSA-N
• XLogP: 6.37
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate (CID 166172395) is tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate is COC[C@H](NC(=O)c1cccc(C(C)(C)CNC(=O)OC(C)(C)C)c1)C(=O)Nc1nc(-c2cccc(-c3ccnc(C)c3)c2)cs1.

What is the InChIKey of tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

The InChIKey is SSUADMUWPYVODY-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H41N5O5S/c1-22-16-24(14-15-36-22)23-10-8-11-25(17-23)29-20-46-32(39-29)40-31(42)28(19-44-7)38-30(41)26-12-9-13-27(18-26)35(5,6)21-37-33(43)45-34(2,3)4/h8-18,20,28H,19,21H2,1-7H3,(H,37,43)(H,38,41)(H,39,40,42)/t28-/m0/s1.

What are the key properties of tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate has a molecular weight of 643.81 g/mol, XLogP of 6.37, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[(2S)-3-methoxy-1-[[4-[3-(2-methyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-2-methylpropyl]carbamate is sourced from PubChem (CID 166172395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).