2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid

C37H46N4O15 — CID 162824429

IUPAC2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
SMILESC/N=C(\N)NCOc1cc(C(=O)O)c(NC(C)CO)cc1OC1OC2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)OC2)C(O)C(O)C1O
InChIInChI=1S/C37H46N4O15/c1-18(15-42)41-22-14-24(23(13-21(22)33(48)49)54-17-40-36(38)39-2)55-35-28(45)27(44)32(47)37(56-35)11-9-20-25(34(50)53-16-37)26(43)31(29(46)30(20)51-3)52-12-10-19-7-5-4-6-8-19/h4-8,13-14,18,27-28,32,35,41-47H,9-12,15-17H2,1-3H3,(H,48,49)(H3,38,39,40)
InChIKeyCPRRMKJBPVRRFO-UHFFFAOYSA-N
MW786.79 g/mol
LogP0.45
Rot. Bonds14

About 2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid

2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid (PubChem CID 162824429) has the molecular formula C37H46N4O15 and a molecular weight of 786.79 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
PubChem CID162824429
Molecular FormulaC37H46N4O15
Molecular Weight786.79 g/mol
Exact Mass786.30
IUPAC Name2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
SMILESC/N=C(\N)NCOc1cc(C(=O)O)c(NC(C)CO)cc1OC1OC2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)OC2)C(O)C(O)C1O
InChIInChI=1S/C37H46N4O15/c1-18(15-42)41-22-14-24(23(13-21(22)33(48)49)54-17-40-36(38)39-2)55-35-28(45)27(44)32(47)37(56-35)11-9-20-25(34(50)53-16-37)26(43)31(29(46)30(20)51-3)52-12-10-19-7-5-4-6-8-19/h4-8,13-14,18,27-28,32,35,41-47H,9-12,15-17H2,1-3H3,(H,48,49)(H3,38,39,40)
InChIKeyCPRRMKJBPVRRFO-UHFFFAOYSA-N
XLogP0.45
TPSA293.57 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.79
LogP ≤ 50.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
The IUPAC name of 2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid (CID 162824429) is 2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid.
What is the SMILES notation for 2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
The canonical SMILES for 2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid is C/N=C(\N)NCOc1cc(C(=O)O)c(NC(C)CO)cc1OC1OC2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)OC2)C(O)C(O)C1O.
What is the InChIKey of 2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
The InChIKey is CPRRMKJBPVRRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O15/c1-18(15-42)41-22-14-24(23(13-21(22)33(48)49)54-17-40-36(38)39-2)55-35-28(45)27(44)32(47)37(56-35)11-9-20-25(34(50)53-16-37)26(43)31(29(46)30(20)51-3)52-12-10-19-7-5-4-6-8-19/h4-8,13-14,18,27-28,32,35,41-47H,9-12,15-17H2,1-3H3,(H,48,49)(H3,38,39,40).
What are the key properties of 2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid has a molecular weight of 786.79 g/mol, XLogP of 0.45, 14 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid is sourced from PubChem (CID 162824429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).