(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C33H32ClFN6O5 — CID 145431638

About (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 145431638) has the molecular formula C33H32ClFN6O5 and a molecular weight of 647.11 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 145431638
• Molecular Formula: C33H32ClFN6O5
• Molecular Weight: 647.11 g/mol
• Exact Mass: 646.21
• IUPAC Name: (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: C/N=N/N=C(\N)c1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
• InChI: InChI=1S/C33H32ClFN6O5/c1-37-41-40-32(36)21-11-19(14-38-15-21)18-45-30-13-31(26(34)12-20(30)16-39-28(17-42)33(43)44)46-29-10-9-23-22(6-4-7-25(23)29)24-5-2-3-8-27(24)35/h2-8,11-15,28-29,39,42H,9-10,16-18H2,1H3,(H,43,44)(H2,36,37,40)/t28-,29-/m0/s1
• InChIKey: GPKMMMQRGWAQSL-VMPREFPWSA-N
• XLogP: 5.42
• TPSA: 164.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.11
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 145431638) is (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is C/N=N/N=C(\N)c1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is GPKMMMQRGWAQSL-VMPREFPWSA-N. The full InChI is InChI=1S/C33H32ClFN6O5/c1-37-41-40-32(36)21-11-19(14-38-15-21)18-45-30-13-31(26(34)12-20(30)16-39-28(17-42)33(43)44)46-29-10-9-23-22(6-4-7-25(23)29)24-5-2-3-8-27(24)35/h2-8,11-15,28-29,39,42H,9-10,16-18H2,1H3,(H,43,44)(H2,36,37,40)/t28-,29-/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 647.11 g/mol, XLogP of 5.42, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145431638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).