(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C37H46N6O7S2 — CID 54233473

About (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 54233473) has the molecular formula C37H46N6O7S2 and a molecular weight of 750.94 g/mol. Its IUPAC name is (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 54233473
• Molecular Formula: C37H46N6O7S2
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.29
• IUPAC Name: (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1csc(N2CCOCC2)n1)C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)OCc1cncs1
• InChI: InChI=1S/C37H46N6O7S2/c1-25(2)33(42-37(47)49-21-29-23-51-35(39-29)43-13-15-48-16-14-43)34(45)41-31(18-27-11-7-4-8-12-27)32(44)19-28(17-26-9-5-3-6-10-26)40-36(46)50-22-30-20-38-24-52-30/h3-12,20,23-25,28,31-33,44H,13-19,21-22H2,1-2H3,(H,40,46)(H,41,45)(H,42,47)/t28?,31?,32?,33-/m0/s1
• InChIKey: QKXDEGQBWWEGAJ-BFIXKNQPSA-N
• XLogP: 4.70
• TPSA: 164.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 54233473) is (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1csc(N2CCOCC2)n1)C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)OCc1cncs1.

What is the InChIKey of (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QKXDEGQBWWEGAJ-BFIXKNQPSA-N. The full InChI is InChI=1S/C37H46N6O7S2/c1-25(2)33(42-37(47)49-21-29-23-51-35(39-29)43-13-15-48-16-14-43)34(45)41-31(18-27-11-7-4-8-12-27)32(44)19-28(17-26-9-5-3-6-10-26)40-36(46)50-22-30-20-38-24-52-30/h3-12,20,23-25,28,31-33,44H,13-19,21-22H2,1-2H3,(H,40,46)(H,41,45)(H,42,47)/t28?,31?,32?,33-/m0/s1.

What are the key properties of (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 750.94 g/mol, XLogP of 4.70, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54233473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).