2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid

C35H34ClFN4O4 — CID 145431283

IUPAC2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
SMILES[H]/N=C/C=C(\N)c1cncc(COc2cc(C[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC(CO)C(=O)O)c1
InChIInChI=1S/C35H34ClFN4O4/c36-30-14-25(18-41-33(19-42)35(43)44)34(45-20-21-12-24(17-40-16-21)32(39)10-11-38)15-23(30)13-22-8-9-28-26(22)5-3-6-27(28)29-4-1-2-7-31(29)37/h1-7,10-12,14-17,22,33,38,41-42H,8-9,13,18-20,39H2,(H,43,44)/b32-10-,38-11+/t22-,33?/m1/s1
InChIKeyURBNIYDKXNRLDV-RANLUHABSA-N
MW629.13 g/mol
LogP5.88
Rot. Bonds13

About 2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 145431283) has the molecular formula C35H34ClFN4O4 and a molecular weight of 629.13 g/mol. Its IUPAC name is 2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID145431283
Molecular FormulaC35H34ClFN4O4
Molecular Weight629.13 g/mol
Exact Mass628.23
IUPAC Name2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
SMILES[H]/N=C/C=C(\N)c1cncc(COc2cc(C[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC(CO)C(=O)O)c1
InChIInChI=1S/C35H34ClFN4O4/c36-30-14-25(18-41-33(19-42)35(43)44)34(45-20-21-12-24(17-40-16-21)32(39)10-11-38)15-23(30)13-22-8-9-28-26(22)5-3-6-27(28)29-4-1-2-7-31(29)37/h1-7,10-12,14-17,22,33,38,41-42H,8-9,13,18-20,39H2,(H,43,44)/b32-10-,38-11+/t22-,33?/m1/s1
InChIKeyURBNIYDKXNRLDV-RANLUHABSA-N
XLogP5.88
TPSA141.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.13
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid (CID 145431283) is 2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid is [H]/N=C/C=C(\N)c1cncc(COc2cc(C[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC(CO)C(=O)O)c1.
What is the InChIKey of 2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is URBNIYDKXNRLDV-RANLUHABSA-N. The full InChI is InChI=1S/C35H34ClFN4O4/c36-30-14-25(18-41-33(19-42)35(43)44)34(45-20-21-12-24(17-40-16-21)32(39)10-11-38)15-23(30)13-22-8-9-28-26(22)5-3-6-27(28)29-4-1-2-7-31(29)37/h1-7,10-12,14-17,22,33,38,41-42H,8-9,13,18-20,39H2,(H,43,44)/b32-10-,38-11+/t22-,33?/m1/s1.
What are the key properties of 2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?
2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 629.13 g/mol, XLogP of 5.88, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-3-pyridinyl]methoxy]-5-chloro-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145431283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).