tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate

C57H76ClN11O11S — CID 176573090

About tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate

tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate (PubChem CID 176573090) has the molecular formula C57H76ClN11O11S and a molecular weight of 1158.82 g/mol. Its IUPAC name is tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
• PubChem CID: 176573090
• Molecular Formula: C57H76ClN11O11S
• Molecular Weight: 1158.82 g/mol
• Exact Mass: 1157.51
• IUPAC Name: tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)COc3cccc(CCCc4nnn5c4COCC(C)(C)[C@H]5C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)c3Cl)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C57H76ClN11O11S/c1-32(35-15-17-37(18-16-35)49-33(2)60-31-81-49)61-52(74)44-25-40(71)26-67(44)54(76)50-57(7,8)30-78-29-45-41(64-65-69(45)50)13-9-11-36-12-10-14-46(48(36)58)79-28-38(19-22-47(59)72)62-51(73)43-21-20-39-23-24-66(34(3)70)27-42(53(75)68(39)43)63-55(77)80-56(4,5)6/h10,12,14-18,31-32,38-40,42-44,50,71H,9,11,13,19-30H2,1-8H3,(H2,59,72)(H,61,74)(H,62,73)(H,63,77)/t32-,38-,39+,40+,42-,43-,44-,50+/m0/s1
• InChIKey: RXPAVPLBUSRUHL-HZDMAYFASA-N
• XLogP: 5.11
• TPSA: 282.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.82
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate (CID 176573090) is tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)COc3cccc(CCCc4nnn5c4COCC(C)(C)[C@H]5C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)c3Cl)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

The InChIKey is RXPAVPLBUSRUHL-HZDMAYFASA-N. The full InChI is InChI=1S/C57H76ClN11O11S/c1-32(35-15-17-37(18-16-35)49-33(2)60-31-81-49)61-52(74)44-25-40(71)26-67(44)54(76)50-57(7,8)30-78-29-45-41(64-65-69(45)50)13-9-11-36-12-10-14-46(48(36)58)79-28-38(19-22-47(59)72)62-51(73)43-21-20-39-23-24-66(34(3)70)27-42(53(75)68(39)43)63-55(77)80-56(4,5)6/h10,12,14-18,31-32,38-40,42-44,50,71H,9,11,13,19-30H2,1-8H3,(H2,59,72)(H,61,74)(H,62,73)(H,63,77)/t32-,38-,39+,40+,42-,43-,44-,50+/m0/s1.

What are the key properties of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate has a molecular weight of 1158.82 g/mol, XLogP of 5.11, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate is sourced from PubChem (CID 176573090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).