(2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid

C36H38Cl2N6O9S — CID 171507665

IUPAC(2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)CCNC(=O)[C@@H](N)CS(=O)(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C36H38Cl2N6O9S/c1-36(2)19-52-10-9-43(36)35(47)32-27-17-53-30-16-29(51-3)25(15-26(30)33(27)44(42-32)24-13-21(37)12-22(38)14-24)20-5-4-6-23(11-20)41-31(45)7-8-40-34(46)28(39)18-54(48,49)50/h4-6,11-16,28H,7-10,17-19,39H2,1-3H3,(H,40,46)(H,41,45)(H,48,49,50)/t28-/m0/s1
InChIKeyOVISUJBWVABHOL-NDEPHWFRSA-N
MW801.71 g/mol
LogP4.32
Rot. Bonds11

About (2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid

(2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 171507665) has the molecular formula C36H38Cl2N6O9S and a molecular weight of 801.71 g/mol. Its IUPAC name is (2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid
PubChem CID171507665
Molecular FormulaC36H38Cl2N6O9S
Molecular Weight801.71 g/mol
Exact Mass800.18
IUPAC Name(2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)CCNC(=O)[C@@H](N)CS(=O)(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C36H38Cl2N6O9S/c1-36(2)19-52-10-9-43(36)35(47)32-27-17-53-30-16-29(51-3)25(15-26(30)33(27)44(42-32)24-13-21(37)12-22(38)14-24)20-5-4-6-23(11-20)41-31(45)7-8-40-34(46)28(39)18-54(48,49)50/h4-6,11-16,28H,7-10,17-19,39H2,1-3H3,(H,40,46)(H,41,45)(H,48,49,50)/t28-/m0/s1
InChIKeyOVISUJBWVABHOL-NDEPHWFRSA-N
XLogP4.32
TPSA204.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.71
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid?
The IUPAC name of (2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid (CID 171507665) is (2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for (2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid is COc1cc2c(cc1-c1cccc(NC(=O)CCNC(=O)[C@@H](N)CS(=O)(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.
What is the InChIKey of (2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid?
The InChIKey is OVISUJBWVABHOL-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H38Cl2N6O9S/c1-36(2)19-52-10-9-43(36)35(47)32-27-17-53-30-16-29(51-3)25(15-26(30)33(27)44(42-32)24-13-21(37)12-22(38)14-24)20-5-4-6-23(11-20)41-31(45)7-8-40-34(46)28(39)18-54(48,49)50/h4-6,11-16,28H,7-10,17-19,39H2,1-3H3,(H,40,46)(H,41,45)(H,48,49,50)/t28-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid?
(2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 801.71 g/mol, XLogP of 4.32, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 171507665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).