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

C30H40N2O14S — CID 52942811

IUPACN-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@@H]2[C@@H](O)[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cc(OC)cc(OC)c4)[C@H]3O)O[C@H](CO)[C@@H]2O)c1
InChIInChI=1S/C30H40N2O14S/c1-41-15-5-13(6-16(9-15)42-2)27(39)31-21-23(35)19(11-33)45-29(25(21)37)47-30-26(38)22(24(36)20(12-34)46-30)32-28(40)14-7-17(43-3)10-18(8-14)44-4/h5-10,19-26,29-30,33-38H,11-12H2,1-4H3,(H,31,39)(H,32,40)/t19-,20-,21+,22+,23+,24+,25-,26-,29-,30+/m1/s1
InChIKeyCZZCSQYFZOHBHP-VAQONORSSA-N
MW684.72 g/mol
LogP-1.77
Rot. Bonds12

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

N-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide (PubChem CID 52942811) has the molecular formula C30H40N2O14S and a molecular weight of 684.72 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide
PubChem CID52942811
Molecular FormulaC30H40N2O14S
Molecular Weight684.72 g/mol
Exact Mass684.22
IUPAC NameN-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@@H]2[C@@H](O)[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cc(OC)cc(OC)c4)[C@H]3O)O[C@H](CO)[C@@H]2O)c1
InChIInChI=1S/C30H40N2O14S/c1-41-15-5-13(6-16(9-15)42-2)27(39)31-21-23(35)19(11-33)45-29(25(21)37)47-30-26(38)22(24(36)20(12-34)46-30)32-28(40)14-7-17(43-3)10-18(8-14)44-4/h5-10,19-26,29-30,33-38H,11-12H2,1-4H3,(H,31,39)(H,32,40)/t19-,20-,21+,22+,23+,24+,25-,26-,29-,30+/m1/s1
InChIKeyCZZCSQYFZOHBHP-VAQONORSSA-N
XLogP-1.77
TPSA234.96 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.72
LogP ≤ 5-1.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide (CID 52942811) is N-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@@H]2[C@@H](O)[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cc(OC)cc(OC)c4)[C@H]3O)O[C@H](CO)[C@@H]2O)c1.
What is the InChIKey of N-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide?
The InChIKey is CZZCSQYFZOHBHP-VAQONORSSA-N. The full InChI is InChI=1S/C30H40N2O14S/c1-41-15-5-13(6-16(9-15)42-2)27(39)31-21-23(35)19(11-33)45-29(25(21)37)47-30-26(38)22(24(36)20(12-34)46-30)32-28(40)14-7-17(43-3)10-18(8-14)44-4/h5-10,19-26,29-30,33-38H,11-12H2,1-4H3,(H,31,39)(H,32,40)/t19-,20-,21+,22+,23+,24+,25-,26-,29-,30+/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide?
N-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide has a molecular weight of 684.72 g/mol, XLogP of -1.77, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4-[(3,5-dimethoxybenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 52942811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).