3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

C27H35N5O6 — CID 70318676

About 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (PubChem CID 70318676) has the molecular formula C27H35N5O6 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
• PubChem CID: 70318676
• Molecular Formula: C27H35N5O6
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.26
• IUPAC Name: 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
• SMILES: CC(c1cccc(C(=O)O)c1)N1C(=O)C2C[C@H]1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N
• InChI: InChI=1S/C27H35N5O6/c1-16(17-7-5-8-18(11-17)25(35)36)32-20-12-22(24(32)34)30(14-20)15-21(29-26(37)38-27(2,3)4)23(33)31-10-6-9-19(31)13-28/h5,7-8,11,16,19-22H,6,9-10,12,14-15H2,1-4H3,(H,29,37)(H,35,36)/t16?,19?,20-,21?,22?/m0/s1
• InChIKey: HTMCXSYUWXFYRJ-MQDDPNJFSA-N
• XLogP: 2.14
• TPSA: 143.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

The IUPAC name of 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (CID 70318676) is 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

What is the SMILES notation for 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

The canonical SMILES for 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is CC(c1cccc(C(=O)O)c1)N1C(=O)C2C[C@H]1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N.

What is the InChIKey of 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

The InChIKey is HTMCXSYUWXFYRJ-MQDDPNJFSA-N. The full InChI is InChI=1S/C27H35N5O6/c1-16(17-7-5-8-18(11-17)25(35)36)32-20-12-22(24(32)34)30(14-20)15-21(29-26(37)38-27(2,3)4)23(33)31-10-6-9-19(31)13-28/h5,7-8,11,16,19-22H,6,9-10,12,14-15H2,1-4H3,(H,29,37)(H,35,36)/t16?,19?,20-,21?,22?/m0/s1.

What are the key properties of 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid has a molecular weight of 525.61 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1S)-5-[3-(2-cyanopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 70318676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).