2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C39H42ClN7O7 — CID 166905791

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166905791) has the molecular formula C39H42ClN7O7 and a molecular weight of 756.26 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 166905791
• Molecular Formula: C39H42ClN7O7
• Molecular Weight: 756.26 g/mol
• Exact Mass: 755.28
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: [H]/N=C/c1c(NCCCCN2CCCC2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C39H42ClN7O7/c40-33-16-29(22-45-35(23-48)39(49)50)36(53-24-27-15-26(18-41)20-43-21-27)17-37(33)54-25-28-7-5-9-31(38(28)47(51)52)30-8-6-10-34(32(30)19-42)44-11-1-2-12-46-13-3-4-14-46/h5-10,15-17,19-21,35,42,44-45,48H,1-4,11-14,22-25H2,(H,49,50)/b42-19+
• InChIKey: TUCRGYGTCMKQTD-OLZFPDKCSA-N
• XLogP: 6.16
• TPSA: 206.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.26
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 166905791) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is [H]/N=C/c1c(NCCCCN2CCCC2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)c1[N+](=O)[O-].

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is TUCRGYGTCMKQTD-OLZFPDKCSA-N. The full InChI is InChI=1S/C39H42ClN7O7/c40-33-16-29(22-45-35(23-48)39(49)50)36(53-24-27-15-26(18-41)20-43-21-27)17-37(33)54-25-28-7-5-9-31(38(28)47(51)52)30-8-6-10-34(32(30)19-42)44-11-1-2-12-46-13-3-4-14-46/h5-10,15-17,19-21,35,42,44-45,48H,1-4,11-14,22-25H2,(H,49,50)/b42-19+.

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 756.26 g/mol, XLogP of 6.16, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]-2-nitrophenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166905791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).