(2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid

C41H54N4O15 — CID 162860479

IUPAC(2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid
SMILESC/N=C(\N)NCOc1cc(C(=O)O)c2c(c1O[C@H]1O[C@H]([C@@H](O)OC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](CC(C)C)[C@@H](C)N2
InChIInChI=1S/C41H54N4O15/c1-19(2)15-22-11-12-23-28(45-20(22)3)24(37(51)52)16-27(57-18-44-41(42)43-4)34(23)58-40-33(50)31(48)32(49)36(59-40)39(54)60-38(53)25-17-26(55-5)30(47)35(29(25)46)56-14-13-21-9-7-6-8-10-21/h6-10,16-17,19-20,22,31-33,36,39-40,45-50,54H,11-15,18H2,1-5H3,(H,51,52)(H3,42,43,44)/t20-,22+,31+,32+,33-,36+,39+,40+/m1/s1
InChIKeyBSTFYXHWQBRPIZ-UMGFWXICSA-N
MW842.90 g/mol
LogP2.07
Rot. Bonds16

About (2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid

(2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid (PubChem CID 162860479) has the molecular formula C41H54N4O15 and a molecular weight of 842.90 g/mol. Its IUPAC name is (2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid
PubChem CID162860479
Molecular FormulaC41H54N4O15
Molecular Weight842.90 g/mol
Exact Mass842.36
IUPAC Name(2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid
SMILESC/N=C(\N)NCOc1cc(C(=O)O)c2c(c1O[C@H]1O[C@H]([C@@H](O)OC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](CC(C)C)[C@@H](C)N2
InChIInChI=1S/C41H54N4O15/c1-19(2)15-22-11-12-23-28(45-20(22)3)24(37(51)52)16-27(57-18-44-41(42)43-4)34(23)58-40-33(50)31(48)32(49)36(59-40)39(54)60-38(53)25-17-26(55-5)30(47)35(29(25)46)56-14-13-21-9-7-6-8-10-21/h6-10,16-17,19-20,22,31-33,36,39-40,45-50,54H,11-15,18H2,1-5H3,(H,51,52)(H3,42,43,44)/t20-,22+,31+,32+,33-,36+,39+,40+/m1/s1
InChIKeyBSTFYXHWQBRPIZ-UMGFWXICSA-N
XLogP2.07
TPSA293.57 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.90
LogP ≤ 52.07
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 (2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid?
The IUPAC name of (2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid (CID 162860479) is (2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid.
What is the SMILES notation for (2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid?
The canonical SMILES for (2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid is C/N=C(\N)NCOc1cc(C(=O)O)c2c(c1O[C@H]1O[C@H]([C@@H](O)OC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](CC(C)C)[C@@H](C)N2.
What is the InChIKey of (2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid?
The InChIKey is BSTFYXHWQBRPIZ-UMGFWXICSA-N. The full InChI is InChI=1S/C41H54N4O15/c1-19(2)15-22-11-12-23-28(45-20(22)3)24(37(51)52)16-27(57-18-44-41(42)43-4)34(23)58-40-33(50)31(48)32(49)36(59-40)39(54)60-38(53)25-17-26(55-5)30(47)35(29(25)46)56-14-13-21-9-7-6-8-10-21/h6-10,16-17,19-20,22,31-33,36,39-40,45-50,54H,11-15,18H2,1-5H3,(H,51,52)(H3,42,43,44)/t20-,22+,31+,32+,33-,36+,39+,40+/m1/s1.
What are the key properties of (2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid?
(2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid has a molecular weight of 842.90 g/mol, XLogP of 2.07, 16 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid is sourced from PubChem (CID 162860479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).