(1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

C25H30N6O3 — CID 71000466

About (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

(1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 71000466) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 71000466
• Molecular Formula: C25H30N6O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.24
• IUPAC Name: (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: CNC(=O)c1ccc2c(c1)CC[C@@H]2N1C(=O)[C@@H]2CC1CN2CC(N)C(=O)N1C(C#N)C[C@@H]2C[C@@H]21
• InChI: InChI=1S/C25H30N6O3/c1-28-23(32)14-2-4-18-13(6-14)3-5-20(18)31-17-9-22(25(31)34)29(11-17)12-19(27)24(33)30-16(10-26)7-15-8-21(15)30/h2,4,6,15-17,19-22H,3,5,7-9,11-12,27H2,1H3,(H,28,32)/t15-,16?,17?,19?,20+,21+,22+/m1/s1
• InChIKey: ZHVDLDSMVOVYRV-AQBKIPTMSA-N
• XLogP: 0.16
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The IUPAC name of (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 71000466) is (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

What is the SMILES notation for (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is CNC(=O)c1ccc2c(c1)CC[C@@H]2N1C(=O)[C@@H]2CC1CN2CC(N)C(=O)N1C(C#N)C[C@@H]2C[C@@H]21.

What is the InChIKey of (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The InChIKey is ZHVDLDSMVOVYRV-AQBKIPTMSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-28-23(32)14-2-4-18-13(6-14)3-5-20(18)31-17-9-22(25(31)34)29(11-17)12-19(27)24(33)30-16(10-26)7-15-8-21(15)30/h2,4,6,15-17,19-22H,3,5,7-9,11-12,27H2,1H3,(H,28,32)/t15-,16?,17?,19?,20+,21+,22+/m1/s1.

What are the key properties of (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

(1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 71000466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).