N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide

C28H36N2O12S — CID 70948122

IUPACN-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2[C@@H](O)C(CO)O[C@@H](S[C@@H]3OC(CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)C3O)[C@@H]2O)c1
InChIInChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17?,18?,19-,20?,21-,22-,23?,24+,27-,28-/m0/s1
InChIKeyQBKIEMZLDPHISU-DMBVYPBWSA-N
MW624.67 g/mol
LogP-1.79
Rot. Bonds10

About N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide

N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide (PubChem CID 70948122) has the molecular formula C28H36N2O12S and a molecular weight of 624.67 g/mol. Its IUPAC name is N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide
PubChem CID70948122
Molecular FormulaC28H36N2O12S
Molecular Weight624.67 g/mol
Exact Mass624.20
IUPAC NameN-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2[C@@H](O)C(CO)O[C@@H](S[C@@H]3OC(CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)C3O)[C@@H]2O)c1
InChIInChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17?,18?,19-,20?,21-,22-,23?,24+,27-,28-/m0/s1
InChIKeyQBKIEMZLDPHISU-DMBVYPBWSA-N
XLogP-1.79
TPSA216.50 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.67
LogP ≤ 5-1.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide (CID 70948122) is N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide is COc1cccc(C(=O)NC2[C@@H](O)C(CO)O[C@@H](S[C@@H]3OC(CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)C3O)[C@@H]2O)c1.
What is the InChIKey of N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide?
The InChIKey is QBKIEMZLDPHISU-DMBVYPBWSA-N. The full InChI is InChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17?,18?,19-,20?,21-,22-,23?,24+,27-,28-/m0/s1.
What are the key properties of N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide?
N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide has a molecular weight of 624.67 g/mol, XLogP of -1.79, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,5R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 70948122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).