tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate

C48H67N5O8S — CID 167582893

About tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate

tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate (PubChem CID 167582893) has the molecular formula C48H67N5O8S and a molecular weight of 874.16 g/mol. Its IUPAC name is tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate
• PubChem CID: 167582893
• Molecular Formula: C48H67N5O8S
• Molecular Weight: 874.16 g/mol
• Exact Mass: 873.47
• IUPAC Name: tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC2CC(Cc3ccc(CO[C@H](C)[C@H](CCC(N)=O)CC(=O)OC(C)(C)C)cc3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C48H67N5O8S/c1-29-43(62-28-51-29)36-15-13-32(14-16-36)25-50-45(58)39-24-38(54)26-53(39)46(59)44(47(3,4)5)52-41(56)22-35-20-34(21-35)19-31-9-11-33(12-10-31)27-60-30(2)37(17-18-40(49)55)23-42(57)61-48(6,7)8/h9-16,28,30,34-35,37-39,44,54H,17-27H2,1-8H3,(H2,49,55)(H,50,58)(H,52,56)/t30-,34?,35?,37-,38-,39+,44-/m1/s1
• InChIKey: HKJZIKYZENYMET-LBEPMDDYSA-N
• XLogP: 6.41
• TPSA: 190.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.16
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate?

The IUPAC name of tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate (CID 167582893) is tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate.

What is the SMILES notation for tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate?

The canonical SMILES for tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC2CC(Cc3ccc(CO[C@H](C)[C@H](CCC(N)=O)CC(=O)OC(C)(C)C)cc3)C2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate?

The InChIKey is HKJZIKYZENYMET-LBEPMDDYSA-N. The full InChI is InChI=1S/C48H67N5O8S/c1-29-43(62-28-51-29)36-15-13-32(14-16-36)25-50-45(58)39-24-38(54)26-53(39)46(59)44(47(3,4)5)52-41(56)22-35-20-34(21-35)19-31-9-11-33(12-10-31)27-60-30(2)37(17-18-40(49)55)23-42(57)61-48(6,7)8/h9-16,28,30,34-35,37-39,44,54H,17-27H2,1-8H3,(H2,49,55)(H,50,58)(H,52,56)/t30-,34?,35?,37-,38-,39+,44-/m1/s1.

What are the key properties of tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate?

tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate has a molecular weight of 874.16 g/mol, XLogP of 6.41, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-6-amino-3-[(1R)-1-[[4-[[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]ethyl]-6-oxohexanoate is sourced from PubChem (CID 167582893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).