CID 157392557

C48H50N2O14P2 — CID 157392557

IUPAC—
SMILESCc1ccc(C[C@H](NCC(=O)c2ccccc2)C(=O)OCc2ccccc2)cc1O[P+](=O)[O-].N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.O=POO.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C25H24NO6P.C14H14O.C9H11NO4.HO3P/c1-18-12-13-20(15-24(18)32-33(29)30)14-22(25(28)31-17-19-8-4-2-5-9-19)26-16-23(27)21-10-6-3-7-11-21;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3-4-2/h2-13,15,22,26H,14,16-17H2,1H3;1-10H,11-12H2;1-2,4,6,11-12H,3,10H2,(H,13,14);1H/t22-;;6-;/m0.0./s1
InChIKeyBMEGMJVNNYMOFR-GLEIALEOSA-N
MW940.88 g/mol
LogP7.66
Rot. Bonds19

About CID 157392557

CID 157392557 (PubChem CID 157392557) has the molecular formula C48H50N2O14P2 and a molecular weight of 940.88 g/mol.

Molecular Properties

Compound NameCID 157392557
PubChem CID157392557
Molecular FormulaC48H50N2O14P2
Molecular Weight940.88 g/mol
Exact Mass940.27
IUPAC Name—
SMILESCc1ccc(C[C@H](NCC(=O)c2ccccc2)C(=O)OCc2ccccc2)cc1O[P+](=O)[O-].N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.O=POO.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C25H24NO6P.C14H14O.C9H11NO4.HO3P/c1-18-12-13-20(15-24(18)32-33(29)30)14-22(25(28)31-17-19-8-4-2-5-9-19)26-16-23(27)21-10-6-3-7-11-21;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3-4-2/h2-13,15,22,26H,14,16-17H2,1H3;1-10H,11-12H2;1-2,4,6,11-12H,3,10H2,(H,13,14);1H/t22-;;6-;/m0.0./s1
InChIKeyBMEGMJVNNYMOFR-GLEIALEOSA-N
XLogP7.66
TPSA264.30 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500940.88
LogP ≤ 57.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate
CID 121288716
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
CID 87689118
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
CID 54038783
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739

Frequently Asked Questions

What is the IUPAC name of CID 157392557?
The IUPAC name of CID 157392557 (CID 157392557) is not available.
What is the SMILES notation for CID 157392557?
The canonical SMILES for CID 157392557 is Cc1ccc(C[C@H](NCC(=O)c2ccccc2)C(=O)OCc2ccccc2)cc1O[P+](=O)[O-].N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.O=POO.c1ccc(COCc2ccccc2)cc1.
What is the InChIKey of CID 157392557?
The InChIKey is BMEGMJVNNYMOFR-GLEIALEOSA-N. The full InChI is InChI=1S/C25H24NO6P.C14H14O.C9H11NO4.HO3P/c1-18-12-13-20(15-24(18)32-33(29)30)14-22(25(28)31-17-19-8-4-2-5-9-19)26-16-23(27)21-10-6-3-7-11-21;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3-4-2/h2-13,15,22,26H,14,16-17H2,1H3;1-10H,11-12H2;1-2,4,6,11-12H,3,10H2,(H,13,14);1H/t22-;;6-;/m0.0./s1.
What are the key properties of CID 157392557?
CID 157392557 has a molecular weight of 940.88 g/mol, XLogP of 7.66, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157392557 is sourced from PubChem (CID 157392557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).