benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate

C35H49N5O6 — CID 91470748

About benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate

benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate (PubChem CID 91470748) has the molecular formula C35H49N5O6 and a molecular weight of 635.81 g/mol. Its IUPAC name is benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate
• PubChem CID: 91470748
• Molecular Formula: C35H49N5O6
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.37
• IUPAC Name: benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ccc(CCC(NC(=O)OCc2ccccc2)C(=O)NC2CCCCC3CCC(C(=O)NC(C)CCC(N)=O)N3C2O)cc1
• InChI: InChI=1S/C35H49N5O6/c1-23-12-15-25(16-13-23)17-19-28(39-35(45)46-22-26-8-4-3-5-9-26)32(42)38-29-11-7-6-10-27-18-20-30(40(27)34(29)44)33(43)37-24(2)14-21-31(36)41/h3-5,8-9,12-13,15-16,24,27-30,34,44H,6-7,10-11,14,17-22H2,1-2H3,(H2,36,41)(H,37,43)(H,38,42)(H,39,45)
• InChIKey: AKUGGGWHAZLIHM-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 163.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate (CID 91470748) is benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate is Cc1ccc(CCC(NC(=O)OCc2ccccc2)C(=O)NC2CCCCC3CCC(C(=O)NC(C)CCC(N)=O)N3C2O)cc1.

What is the InChIKey of benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate?

The InChIKey is AKUGGGWHAZLIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O6/c1-23-12-15-25(16-13-23)17-19-28(39-35(45)46-22-26-8-4-3-5-9-26)32(42)38-29-11-7-6-10-27-18-20-30(40(27)34(29)44)33(43)37-24(2)14-21-31(36)41/h3-5,8-9,12-13,15-16,24,27-30,34,44H,6-7,10-11,14,17-22H2,1-2H3,(H2,36,41)(H,37,43)(H,38,42)(H,39,45).

What are the key properties of benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate?

benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 635.81 g/mol, XLogP of 3.20, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-[(5-amino-5-oxopentan-2-yl)carbamoyl]-5-hydroxy-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91470748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).