4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide

C26H30Cl2N2O7S — CID 67980665

IUPAC4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide
SMILESO=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2CCC[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2O)[C@@H]1O)c1ccc(Cl)cc1
InChIInChI=1S/C26H30Cl2N2O7S/c27-15-8-4-13(5-9-15)24(35)29-17-2-1-3-19(21(17)32)38-26-23(34)20(22(33)18(12-31)37-26)30-25(36)14-6-10-16(28)11-7-14/h4-11,17-23,26,31-34H,1-3,12H2,(H,29,35)(H,30,36)/t17-,18+,19+,20-,21+,22-,23+,26-/m0/s1
InChIKeyFWEAKYCEWGSVGJ-ALVUYLAXSA-N
MW585.51 g/mol
LogP1.98
Rot. Bonds7

About 4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide

4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide (PubChem CID 67980665) has the molecular formula C26H30Cl2N2O7S and a molecular weight of 585.51 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide
PubChem CID67980665
Molecular FormulaC26H30Cl2N2O7S
Molecular Weight585.51 g/mol
Exact Mass584.12
IUPAC Name4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide
SMILESO=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2CCC[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2O)[C@@H]1O)c1ccc(Cl)cc1
InChIInChI=1S/C26H30Cl2N2O7S/c27-15-8-4-13(5-9-15)24(35)29-17-2-1-3-19(21(17)32)38-26-23(34)20(22(33)18(12-31)37-26)30-25(36)14-6-10-16(28)11-7-14/h4-11,17-23,26,31-34H,1-3,12H2,(H,29,35)(H,30,36)/t17-,18+,19+,20-,21+,22-,23+,26-/m0/s1
InChIKeyFWEAKYCEWGSVGJ-ALVUYLAXSA-N
XLogP1.98
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 51.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide (CID 67980665) is 4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide is O=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2CCC[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2O)[C@@H]1O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide?
The InChIKey is FWEAKYCEWGSVGJ-ALVUYLAXSA-N. The full InChI is InChI=1S/C26H30Cl2N2O7S/c27-15-8-4-13(5-9-15)24(35)29-17-2-1-3-19(21(17)32)38-26-23(34)20(22(33)18(12-31)37-26)30-25(36)14-6-10-16(28)11-7-14/h4-11,17-23,26,31-34H,1-3,12H2,(H,29,35)(H,30,36)/t17-,18+,19+,20-,21+,22-,23+,26-/m0/s1.
What are the key properties of 4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide?
4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide has a molecular weight of 585.51 g/mol, XLogP of 1.98, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,2R,3R)-3-[(2S,3R,4S,5R,6R)-4-[(4-chlorobenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-hydroxycyclohexyl]benzamide is sourced from PubChem (CID 67980665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).