1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate

C30H35N5O5S2 — CID 10312320

About 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 10312320) has the molecular formula C30H35N5O5S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 10312320
• Molecular Formula: C30H35N5O5S2
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.21
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc(Nc2ccncc2)cc1
• InChI: InChI=1S/C30H35N5O5S2/c1-22(2)18-35(42(38,39)27-10-8-24(9-11-27)33-25-12-14-31-15-13-25)19-29(36)28(16-23-6-4-3-5-7-23)34-30(37)40-20-26-17-32-21-41-26/h3-15,17,21-22,28-29,36H,16,18-20H2,1-2H3,(H,31,33)(H,34,37)/t28-,29-/m0/s1
• InChIKey: PBZIWLNHJGLQRM-VMPREFPWSA-N
• XLogP: 4.83
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 10312320) is 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc(Nc2ccncc2)cc1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is PBZIWLNHJGLQRM-VMPREFPWSA-N. The full InChI is InChI=1S/C30H35N5O5S2/c1-22(2)18-35(42(38,39)27-10-8-24(9-11-27)33-25-12-14-31-15-13-25)19-29(36)28(16-23-6-4-3-5-7-23)34-30(37)40-20-26-17-32-21-41-26/h3-15,17,21-22,28-29,36H,16,18-20H2,1-2H3,(H,31,33)(H,34,37)/t28-,29-/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 609.77 g/mol, XLogP of 4.83, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10312320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).