tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate

C30H43N5O5 — CID 143319571

About tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 143319571) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 143319571
• Molecular Formula: C30H43N5O5
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.33
• IUPAC Name: tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC1C[C@H]2CC2N1C(=O)C(CN1C[C@@H]2CC1C(=O)N2[C@@H](C)c1cccc(C(=O)N(C)C)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H43N5O5/c1-17-11-21-13-24(21)34(17)27(37)23(31-29(39)40-30(3,4)5)16-33-15-22-14-25(33)28(38)35(22)18(2)19-9-8-10-20(12-19)26(36)32(6)7/h8-10,12,17-18,21-25H,11,13-16H2,1-7H3,(H,31,39)/t17?,18-,21-,22-,23?,24?,25?/m0/s1
• InChIKey: OMKICYZCGAUYRX-MDABCJGASA-N
• XLogP: 2.64
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate (CID 143319571) is tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate is CC1C[C@H]2CC2N1C(=O)C(CN1C[C@@H]2CC1C(=O)N2[C@@H](C)c1cccc(C(=O)N(C)C)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is OMKICYZCGAUYRX-MDABCJGASA-N. The full InChI is InChI=1S/C30H43N5O5/c1-17-11-21-13-24(21)34(17)27(37)23(31-29(39)40-30(3,4)5)16-33-15-22-14-25(33)28(38)35(22)18(2)19-9-8-10-20(12-19)26(36)32(6)7/h8-10,12,17-18,21-25H,11,13-16H2,1-7H3,(H,31,39)/t17?,18-,21-,22-,23?,24?,25?/m0/s1.

What are the key properties of tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 553.70 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(4S)-5-[(1S)-1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(5R)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143319571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).