1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C40H51N7O6S2 — CID 59721410

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 59721410) has the molecular formula C40H51N7O6S2 and a molecular weight of 790.03 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 59721410
• Molecular Formula: C40H51N7O6S2
• Molecular Weight: 790.03 g/mol
• Exact Mass: 789.33
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
• InChI: InChI=1S/C40H51N7O6S2/c1-28(2)38-43-33(26-54-38)24-46(3)39(50)45-35(22-36(48)47-16-18-52-19-17-47)37(49)42-31(20-29-10-6-4-7-11-29)14-15-32(21-30-12-8-5-9-13-30)44-40(51)53-25-34-23-41-27-55-34/h4-13,23,26-28,31-32,35H,14-22,24-25H2,1-3H3,(H,42,49)(H,44,51)(H,45,50)/t31-,32-,35+/m1/s1
• InChIKey: PQVXCGNCQLKKAR-FAJRIDIVSA-N
• XLogP: 5.53
• TPSA: 155.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.03
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 59721410) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is PQVXCGNCQLKKAR-FAJRIDIVSA-N. The full InChI is InChI=1S/C40H51N7O6S2/c1-28(2)38-43-33(26-54-38)24-46(3)39(50)45-35(22-36(48)47-16-18-52-19-17-47)37(49)42-31(20-29-10-6-4-7-11-29)14-15-32(21-30-12-8-5-9-13-30)44-40(51)53-25-34-23-41-27-55-34/h4-13,23,26-28,31-32,35H,14-22,24-25H2,1-3H3,(H,42,49)(H,44,51)(H,45,50)/t31-,32-,35+/m1/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 790.03 g/mol, XLogP of 5.53, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 59721410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).