3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

C45H35Cl3F4N6O7 — CID 170058725

IUPAC3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCC[C@@H](c1cccc(OCOC(=O)c2ncc(CN(Cc3cccc(Cl)c3Cl)C(=O)c3cc(F)cc(F)c3)cc2N)c1Cl)N(Cc1cnc(C(=O)O)c(N)c1)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C45H35Cl3F4N6O7/c1-2-36(58(43(60)27-13-30(51)16-31(52)14-27)20-24-10-34(53)40(44(61)62)55-18-24)32-6-4-8-37(39(32)48)64-22-65-45(63)41-35(54)9-23(17-56-41)19-57(21-25-5-3-7-33(46)38(25)47)42(59)26-11-28(49)15-29(50)12-26/h3-18,36H,2,19-22,53-54H2,1H3,(H,61,62)/t36-/m0/s1
InChIKeyRKGFDTLTNXDJJG-BHVANESWSA-N
MW954.16 g/mol
LogP9.69
Rot. Bonds16

About 3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 170058725) has the molecular formula C45H35Cl3F4N6O7 and a molecular weight of 954.16 g/mol. Its IUPAC name is 3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID170058725
Molecular FormulaC45H35Cl3F4N6O7
Molecular Weight954.16 g/mol
Exact Mass952.16
IUPAC Name3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCC[C@@H](c1cccc(OCOC(=O)c2ncc(CN(Cc3cccc(Cl)c3Cl)C(=O)c3cc(F)cc(F)c3)cc2N)c1Cl)N(Cc1cnc(C(=O)O)c(N)c1)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C45H35Cl3F4N6O7/c1-2-36(58(43(60)27-13-30(51)16-31(52)14-27)20-24-10-34(53)40(44(61)62)55-18-24)32-6-4-8-37(39(32)48)64-22-65-45(63)41-35(54)9-23(17-56-41)19-57(21-25-5-3-7-33(46)38(25)47)42(59)26-11-28(49)15-29(50)12-26/h3-18,36H,2,19-22,53-54H2,1H3,(H,61,62)/t36-/m0/s1
InChIKeyRKGFDTLTNXDJJG-BHVANESWSA-N
XLogP9.69
TPSA191.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.16
LogP ≤ 59.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (CID 170058725) is 3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is CC[C@@H](c1cccc(OCOC(=O)c2ncc(CN(Cc3cccc(Cl)c3Cl)C(=O)c3cc(F)cc(F)c3)cc2N)c1Cl)N(Cc1cnc(C(=O)O)c(N)c1)C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is RKGFDTLTNXDJJG-BHVANESWSA-N. The full InChI is InChI=1S/C45H35Cl3F4N6O7/c1-2-36(58(43(60)27-13-30(51)16-31(52)14-27)20-24-10-34(53)40(44(61)62)55-18-24)32-6-4-8-37(39(32)48)64-22-65-45(63)41-35(54)9-23(17-56-41)19-57(21-25-5-3-7-33(46)38(25)47)42(59)26-11-28(49)15-29(50)12-26/h3-18,36H,2,19-22,53-54H2,1H3,(H,61,62)/t36-/m0/s1.
What are the key properties of 3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 954.16 g/mol, XLogP of 9.69, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[[(1S)-1-[3-[[3-amino-5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carbonyl]oxymethoxy]-2-chlorophenyl]propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170058725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).