5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid

C35H35ClN4O6 — CID 118455266

About 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid

5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid (PubChem CID 118455266) has the molecular formula C35H35ClN4O6 and a molecular weight of 643.14 g/mol. Its IUPAC name is 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid
• PubChem CID: 118455266
• Molecular Formula: C35H35ClN4O6
• Molecular Weight: 643.14 g/mol
• Exact Mass: 642.22
• IUPAC Name: 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CCCN)C(=O)O)cc2Cl)cccc1[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C35H35ClN4O6/c1-22-25(6-4-7-27(22)34-21-45-30-9-2-3-10-31(30)46-34)20-44-33-14-32(43-19-24-12-23(15-38)16-39-17-24)26(13-28(33)36)18-40-29(35(41)42)8-5-11-37/h2-4,6-7,9-10,12-14,16-17,29,34,40H,5,8,11,18-21,37H2,1H3,(H,41,42)/t29?,34-/m1/s1
• InChIKey: VEZHPNSDUXJRFE-VWERDZHISA-N
• XLogP: 5.87
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.14
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid?

The IUPAC name of 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid (CID 118455266) is 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid.

What is the SMILES notation for 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid?

The canonical SMILES for 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CCCN)C(=O)O)cc2Cl)cccc1[C@H]1COc2ccccc2O1.

What is the InChIKey of 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid?

The InChIKey is VEZHPNSDUXJRFE-VWERDZHISA-N. The full InChI is InChI=1S/C35H35ClN4O6/c1-22-25(6-4-7-27(22)34-21-45-30-9-2-3-10-31(30)46-34)20-44-33-14-32(43-19-24-12-23(15-38)16-39-17-24)26(13-28(33)36)18-40-29(35(41)42)8-5-11-37/h2-4,6-7,9-10,12-14,16-17,29,34,40H,5,8,11,18-21,37H2,1H3,(H,41,42)/t29?,34-/m1/s1.

What are the key properties of 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid?

5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid has a molecular weight of 643.14 g/mol, XLogP of 5.87, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methylphenyl]methoxy]phenyl]methylamino]pentanoic acid is sourced from PubChem (CID 118455266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).