2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid

C37H41ClN5O13P — CID 174992806

IUPAC2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)c2cc1C(=O)NC(=O)OCCCOP(=O)(NC(C)C(=O)O)NC(C)C(=O)OC(C)C
InChIInChI=1S/C37H41ClN5O13P/c1-21(2)54-35(47)23(4)43-57(50,42-22(3)34(45)46)53-17-9-16-52-36(48)41-33(44)27-19-26-30(20-32(27)51-5)39-15-14-31(26)55-25-12-13-29(28(38)18-25)40-37(49)56-24-10-7-6-8-11-24/h6-8,10-15,18-23H,9,16-17H2,1-5H3,(H,40,49)(H,45,46)(H,41,44,48)(H2,42,43,50)
InChIKeyXBWWJNYTOPVPSR-UHFFFAOYSA-N
MW830.18 g/mol
LogP6.67
Rot. Bonds18

About 2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid

2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid (PubChem CID 174992806) has the molecular formula C37H41ClN5O13P and a molecular weight of 830.18 g/mol. Its IUPAC name is 2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid
PubChem CID174992806
Molecular FormulaC37H41ClN5O13P
Molecular Weight830.18 g/mol
Exact Mass829.21
IUPAC Name2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)c2cc1C(=O)NC(=O)OCCCOP(=O)(NC(C)C(=O)O)NC(C)C(=O)OC(C)C
InChIInChI=1S/C37H41ClN5O13P/c1-21(2)54-35(47)23(4)43-57(50,42-22(3)34(45)46)53-17-9-16-52-36(48)41-33(44)27-19-26-30(20-32(27)51-5)39-15-14-31(26)55-25-12-13-29(28(38)18-25)40-37(49)56-24-10-7-6-8-11-24/h6-8,10-15,18-23H,9,16-17H2,1-5H3,(H,40,49)(H,45,46)(H,41,44,48)(H2,42,43,50)
InChIKeyXBWWJNYTOPVPSR-UHFFFAOYSA-N
XLogP6.67
TPSA239.04 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.18
LogP ≤ 56.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoic acid;hydrochloride
CID 174992803
2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride
CID 174991013
(2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid
CID 174992928
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate
CID 58931171
4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 163479477
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid?
The IUPAC name of 2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid (CID 174992806) is 2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid is COc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)c2cc1C(=O)NC(=O)OCCCOP(=O)(NC(C)C(=O)O)NC(C)C(=O)OC(C)C.
What is the InChIKey of 2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid?
The InChIKey is XBWWJNYTOPVPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN5O13P/c1-21(2)54-35(47)23(4)43-57(50,42-22(3)34(45)46)53-17-9-16-52-36(48)41-33(44)27-19-26-30(20-32(27)51-5)39-15-14-31(26)55-25-12-13-29(28(38)18-25)40-37(49)56-24-10-7-6-8-11-24/h6-8,10-15,18-23H,9,16-17H2,1-5H3,(H,40,49)(H,45,46)(H,41,44,48)(H2,42,43,50).
What are the key properties of 2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid?
2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid has a molecular weight of 830.18 g/mol, XLogP of 6.67, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid is sourced from PubChem (CID 174992806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).