[(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid

C42H57N7O5S — CID 70075128

About [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid

[(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid (PubChem CID 70075128) has the molecular formula C42H57N7O5S and a molecular weight of 772.03 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid
• PubChem CID: 70075128
• Molecular Formula: C42H57N7O5S
• Molecular Weight: 772.03 g/mol
• Exact Mass: 771.41
• IUPAC Name: [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid
• SMILES: CC(C)c1nc(CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN2CCN(Cc3ccc4ccccc4n3)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
• InChI: InChI=1S/C42H57N7O5S/c1-27(2)37(49(41(53)54)23-32-26-55-40(44-32)28(3)4)39(52)45-34(21-29-13-9-8-10-14-29)36(50)25-48-20-19-47(24-35(48)38(51)46-42(5,6)7)22-31-18-17-30-15-11-12-16-33(30)43-31/h8-18,26-28,34-37,50H,19-25H2,1-7H3,(H,45,52)(H,46,51)(H,53,54)/t34-,35-,36-,37-/m0/s1
• InChIKey: SNUJYOIKQIGGJK-BQYLNSIHSA-N
• XLogP: 5.51
• TPSA: 151.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.03
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid (CID 70075128) is [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid is CC(C)c1nc(CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN2CCN(Cc3ccc4ccccc4n3)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1.

What is the InChIKey of [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid?

The InChIKey is SNUJYOIKQIGGJK-BQYLNSIHSA-N. The full InChI is InChI=1S/C42H57N7O5S/c1-27(2)37(49(41(53)54)23-32-26-55-40(44-32)28(3)4)39(52)45-34(21-29-13-9-8-10-14-29)36(50)25-48-20-19-47(24-35(48)38(51)46-42(5,6)7)22-31-18-17-30-15-11-12-16-33(30)43-31/h8-18,26-28,34-37,50H,19-25H2,1-7H3,(H,45,52)(H,46,51)(H,53,54)/t34-,35-,36-,37-/m0/s1.

What are the key properties of [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid?

[(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid has a molecular weight of 772.03 g/mol, XLogP of 5.51, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid is sourced from PubChem (CID 70075128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).