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

C26H30Cl2N2O10S — CID 67404996

IUPAC4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2O)[C@@H]1O)c1ccc(Cl)cc1
InChIInChI=1S/C26H30Cl2N2O10S/c27-13-5-1-11(2-6-13)23(37)29-17-19(33)15(9-31)39-25(21(17)35)41-26-22(36)18(20(34)16(10-32)40-26)30-24(38)12-3-7-14(28)8-4-12/h1-8,15-22,25-26,31-36H,9-10H2,(H,29,37)(H,30,38)/t15-,16-,17-,18-,19+,20+,21-,22-,25+,26+/m1/s1
InChIKeyXBMARFNVCLBAOY-DSDNYPHISA-N
MW633.50 g/mol
LogP-0.50
Rot. Bonds8

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

4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide (PubChem CID 67404996) has the molecular formula C26H30Cl2N2O10S and a molecular weight of 633.50 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
PubChem CID67404996
Molecular FormulaC26H30Cl2N2O10S
Molecular Weight633.50 g/mol
Exact Mass632.10
IUPAC Name4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
SMILESO=C(N[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2O)[C@@H]1O)c1ccc(Cl)cc1
InChIInChI=1S/C26H30Cl2N2O10S/c27-13-5-1-11(2-6-13)23(37)29-17-19(33)15(9-31)39-25(21(17)35)41-26-22(36)18(20(34)16(10-32)40-26)30-24(38)12-3-7-14(28)8-4-12/h1-8,15-22,25-26,31-36H,9-10H2,(H,29,37)(H,30,38)/t15-,16-,17-,18-,19+,20+,21-,22-,25+,26+/m1/s1
InChIKeyXBMARFNVCLBAOY-DSDNYPHISA-N
XLogP-0.50
TPSA198.04 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.50
LogP ≤ 5-0.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide (CID 67404996) is 4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide is O=C(N[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2O)[C@@H]1O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
The InChIKey is XBMARFNVCLBAOY-DSDNYPHISA-N. The full InChI is InChI=1S/C26H30Cl2N2O10S/c27-13-5-1-11(2-6-13)23(37)29-17-19(33)15(9-31)39-25(21(17)35)41-26-22(36)18(20(34)16(10-32)40-26)30-24(38)12-3-7-14(28)8-4-12/h1-8,15-22,25-26,31-36H,9-10H2,(H,29,37)(H,30,38)/t15-,16-,17-,18-,19+,20+,21-,22-,25+,26+/m1/s1.
What are the key properties of 4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide has a molecular weight of 633.50 g/mol, XLogP of -0.50, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide is sourced from PubChem (CID 67404996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).