tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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

C55H76FN9O11S — CID 170207900

About tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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 170207900) has the molecular formula C55H76FN9O11S and a molecular weight of 1090.33 g/mol. Its IUPAC name is tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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: 170207900
• Molecular Formula: C55H76FN9O11S
• Molecular Weight: 1090.33 g/mol
• Exact Mass: 1089.54
• IUPAC Name: tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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)COc3cc(C)cc(CCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c3F)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C55H76FN9O11S/c1-31-23-36(11-10-12-45(69)62-48(54(4,5)6)52(73)64-27-39(67)25-42(64)49(70)58-26-34-13-15-35(16-14-34)47-32(2)59-30-77-47)46(56)43(24-31)75-29-37(17-20-44(57)68)60-50(71)41-19-18-38-21-22-63(33(3)66)28-40(51(72)65(38)41)61-53(74)76-55(7,8)9/h13-16,23-24,30,37-42,48,67H,10-12,17-22,25-29H2,1-9H3,(H2,57,68)(H,58,70)(H,60,71)(H,61,74)(H,62,69)/t37-,38+,39+,40-,41-,42-,48+/m0/s1
• InChIKey: CTBWBZGEIYSCDD-HFJPHDBRSA-N
• XLogP: 4.33
• TPSA: 272.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.33
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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 170207900) is tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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)COc3cc(C)cc(CCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c3F)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-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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 CTBWBZGEIYSCDD-HFJPHDBRSA-N. The full InChI is InChI=1S/C55H76FN9O11S/c1-31-23-36(11-10-12-45(69)62-48(54(4,5)6)52(73)64-27-39(67)25-42(64)49(70)58-26-34-13-15-35(16-14-34)47-32(2)59-30-77-47)46(56)43(24-31)75-29-37(17-20-44(57)68)60-50(71)41-19-18-38-21-22-63(33(3)66)28-40(51(72)65(38)41)61-53(74)76-55(7,8)9/h13-16,23-24,30,37-42,48,67H,10-12,17-22,25-29H2,1-9H3,(H2,57,68)(H,58,70)(H,60,71)(H,61,74)(H,62,69)/t37-,38+,39+,40-,41-,42-,48+/m0/s1.

What are the key properties of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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 1090.33 g/mol, XLogP of 4.33, 19 rotatable bonds, 6 hydrogen bond donors, and 13 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-fluoro-3-[4-[[(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]-4-oxobutyl]-5-methylphenoxy]-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 170207900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).