(6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide

C32H56N6O8S — CID 59949779

IUPAC(6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide
SMILESCC(=O)NC1C(C)C(C)C(CN)O[C@H]1C(=O)NC[C@H]1OC(C(=O)NC[C@H]2O[C@@H](C(=O)NS)C(NC(C)=O)C(C)C2C)C(C)C(C)C1C
InChIInChI=1S/C32H56N6O8S/c1-13-14(2)23(11-35-31(42)28-25(36-20(8)39)17(5)15(3)22(10-33)44-28)45-27(19(13)7)30(41)34-12-24-16(4)18(6)26(37-21(9)40)29(46-24)32(43)38-47/h13-19,22-29,47H,10-12,33H2,1-9H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)(H,38,43)/t13?,14?,15?,16?,17?,18?,19?,22?,23-,24-,25?,26?,27?,28-,29-/m1/s1
InChIKeyLOHOYIQGMUCQCR-FJHBESOASA-N
MW684.90 g/mol
LogP-0.10
Rot. Bonds10

About (6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide

(6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide (PubChem CID 59949779) has the molecular formula C32H56N6O8S and a molecular weight of 684.90 g/mol. Its IUPAC name is (6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide.

Molecular Properties

Compound Name(6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide
PubChem CID59949779
Molecular FormulaC32H56N6O8S
Molecular Weight684.90 g/mol
Exact Mass684.39
IUPAC Name(6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide
SMILESCC(=O)NC1C(C)C(C)C(CN)O[C@H]1C(=O)NC[C@H]1OC(C(=O)NC[C@H]2O[C@@H](C(=O)NS)C(NC(C)=O)C(C)C2C)C(C)C(C)C1C
InChIInChI=1S/C32H56N6O8S/c1-13-14(2)23(11-35-31(42)28-25(36-20(8)39)17(5)15(3)22(10-33)44-28)45-27(19(13)7)30(41)34-12-24-16(4)18(6)26(37-21(9)40)29(46-24)32(43)38-47/h13-19,22-29,47H,10-12,33H2,1-9H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)(H,38,43)/t13?,14?,15?,16?,17?,18?,19?,22?,23-,24-,25?,26?,27?,28-,29-/m1/s1
InChIKeyLOHOYIQGMUCQCR-FJHBESOASA-N
XLogP-0.10
TPSA199.21 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 5-0.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide?
The IUPAC name of (6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide (CID 59949779) is (6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide.
What is the SMILES notation for (6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide?
The canonical SMILES for (6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide is CC(=O)NC1C(C)C(C)C(CN)O[C@H]1C(=O)NC[C@H]1OC(C(=O)NC[C@H]2O[C@@H](C(=O)NS)C(NC(C)=O)C(C)C2C)C(C)C(C)C1C.
What is the InChIKey of (6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide?
The InChIKey is LOHOYIQGMUCQCR-FJHBESOASA-N. The full InChI is InChI=1S/C32H56N6O8S/c1-13-14(2)23(11-35-31(42)28-25(36-20(8)39)17(5)15(3)22(10-33)44-28)45-27(19(13)7)30(41)34-12-24-16(4)18(6)26(37-21(9)40)29(46-24)32(43)38-47/h13-19,22-29,47H,10-12,33H2,1-9H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)(H,38,43)/t13?,14?,15?,16?,17?,18?,19?,22?,23-,24-,25?,26?,27?,28-,29-/m1/s1.
What are the key properties of (6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide?
(6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide has a molecular weight of 684.90 g/mol, XLogP of -0.10, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide is sourced from PubChem (CID 59949779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).