(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

C37H42Cl2N5O13P — CID 174992803

IUPAC(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
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)c2cc1C(=O)NC(=O)OCCCOP(=O)(N[C@@H](C)C(=O)O)N[C@@H](C)C(=O)OC(C)C.Cl
InChIInChI=1S/C37H41ClN5O13P.ClH/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);1H/t22-,23-,57?;/m0./s1
InChIKeyDIOCDCQRNFIICF-PGGJSVMSSA-N
MW866.64 g/mol
LogP7.10
Rot. Bonds18

About (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

(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 (PubChem CID 174992803) has the molecular formula C37H42Cl2N5O13P and a molecular weight of 866.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174992803
Molecular FormulaC37H42Cl2N5O13P
Molecular Weight866.64 g/mol
Exact Mass865.19
IUPAC Name(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
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)c2cc1C(=O)NC(=O)OCCCOP(=O)(N[C@@H](C)C(=O)O)N[C@@H](C)C(=O)OC(C)C.Cl
InChIInChI=1S/C37H41ClN5O13P.ClH/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);1H/t22-,23-,57?;/m0./s1
InChIKeyDIOCDCQRNFIICF-PGGJSVMSSA-N
XLogP7.10
TPSA239.04 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.64
LogP ≤ 57.10
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)c2cc1C(=O)NC(=O)OCCCOP(=O)(N[C@@H](C)C(=O)O)N[C@@H](C)C(=O)OC(C)C.Cl.
What is the InChIKey of (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?
The InChIKey is DIOCDCQRNFIICF-PGGJSVMSSA-N. The full InChI is InChI=1S/C37H41ClN5O13P.ClH/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);1H/t22-,23-,57?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 866.64 g/mol, XLogP of 7.10, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174992803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).