(1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide

C35H61N3O17S — CID 160593238

IUPAC(1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide
SMILESCCCC1CC[C@H](C(=O)N[C@@H](C2O[C@H](SCC(NC(C)=O)C(=O)NC3[C@@H](OC4C(O)C(O)C(C)C(O)[C@H]4O)OC(CO)[C@@H](O)[C@@H]3O)C(O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C35H61N3O17S/c1-5-6-15-7-8-16(9-15)32(51)37-19(13(3)40)30-28(49)25(46)29(50)35(55-30)56-11-17(36-14(4)41)33(52)38-20-24(45)23(44)18(10-39)53-34(20)54-31-26(47)21(42)12(2)22(43)27(31)48/h12-13,15-31,34-35,39-40,42-50H,5-11H2,1-4H3,(H,36,41)(H,37,51)(H,38,52)/t12?,13-,15?,16+,17?,18?,19-,20?,21?,22?,23-,24-,25+,26-,27?,28-,29?,30?,31?,34-,35-/m1/s1
InChIKeyPBRHCFQPSSJGQM-AORZLASLSA-N
MW827.94 g/mol
LogP-5.48
Rot. Bonds15

About (1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide

(1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide (PubChem CID 160593238) has the molecular formula C35H61N3O17S and a molecular weight of 827.94 g/mol. Its IUPAC name is (1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide
PubChem CID160593238
Molecular FormulaC35H61N3O17S
Molecular Weight827.94 g/mol
Exact Mass827.37
IUPAC Name(1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide
SMILESCCCC1CC[C@H](C(=O)N[C@@H](C2O[C@H](SCC(NC(C)=O)C(=O)NC3[C@@H](OC4C(O)C(O)C(C)C(O)[C@H]4O)OC(CO)[C@@H](O)[C@@H]3O)C(O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C35H61N3O17S/c1-5-6-15-7-8-16(9-15)32(51)37-19(13(3)40)30-28(49)25(46)29(50)35(55-30)56-11-17(36-14(4)41)33(52)38-20-24(45)23(44)18(10-39)53-34(20)54-31-26(47)21(42)12(2)22(43)27(31)48/h12-13,15-31,34-35,39-40,42-50H,5-11H2,1-4H3,(H,36,41)(H,37,51)(H,38,52)/t12?,13-,15?,16+,17?,18?,19-,20?,21?,22?,23-,24-,25+,26-,27?,28-,29?,30?,31?,34-,35-/m1/s1
InChIKeyPBRHCFQPSSJGQM-AORZLASLSA-N
XLogP-5.48
TPSA337.52 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.94
LogP ≤ 5-5.48
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Analyze (1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-acetamido-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-hydroxyarsinate
CID 46224593
2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-sulfanylpropanamide
CID 580
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate
CID 160740125
(2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide
CID 11273915
(2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide
CID 46885521
(2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide
CID 162878847
N-[(2S,3R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
CID 126969126
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
CID 91846029
(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 51723310
N-[(2S,3S,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70355724
2-acetamido-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylbutanoic acid
CID 22827458
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide
CID 91860873

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide?
The IUPAC name of (1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide (CID 160593238) is (1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide?
The canonical SMILES for (1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide is CCCC1CC[C@H](C(=O)N[C@@H](C2O[C@H](SCC(NC(C)=O)C(=O)NC3[C@@H](OC4C(O)C(O)C(C)C(O)[C@H]4O)OC(CO)[C@@H](O)[C@@H]3O)C(O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1.
What is the InChIKey of (1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide?
The InChIKey is PBRHCFQPSSJGQM-AORZLASLSA-N. The full InChI is InChI=1S/C35H61N3O17S/c1-5-6-15-7-8-16(9-15)32(51)37-19(13(3)40)30-28(49)25(46)29(50)35(55-30)56-11-17(36-14(4)41)33(52)38-20-24(45)23(44)18(10-39)53-34(20)54-31-26(47)21(42)12(2)22(43)27(31)48/h12-13,15-31,34-35,39-40,42-50H,5-11H2,1-4H3,(H,36,41)(H,37,51)(H,38,52)/t12?,13-,15?,16+,17?,18?,19-,20?,21?,22?,23-,24-,25+,26-,27?,28-,29?,30?,31?,34-,35-/m1/s1.
What are the key properties of (1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide?
(1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide has a molecular weight of 827.94 g/mol, XLogP of -5.48, 15 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1R,2R)-1-[(3R,4S,6R)-6-[2-acetamido-3-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-3-propylcyclopentane-1-carboxamide is sourced from PubChem (CID 160593238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).