[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate

C30H42N4O11S — CID 122387407

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCNC(=O)[C@](C)(CNC(=O)[C@H](Cc1ccccc1)NC(C)=O)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C30H42N4O11S/c1-16(35)33-22(13-21-11-9-8-10-12-21)27(40)32-15-30(6,29(41)31-7)46-28-24(34-17(2)36)26(44-20(5)39)25(43-19(4)38)23(45-28)14-42-18(3)37/h8-12,22-26,28H,13-15H2,1-7H3,(H,31,41)(H,32,40)(H,33,35)(H,34,36)/t22-,23+,24+,25+,26+,28-,30-/m0/s1
InChIKeyDFQAJDZTFYDTJR-UBHUPHQKSA-N
MW666.75 g/mol
LogP-0.26
Rot. Bonds14

About [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 122387407) has the molecular formula C30H42N4O11S and a molecular weight of 666.75 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID122387407
Molecular FormulaC30H42N4O11S
Molecular Weight666.75 g/mol
Exact Mass666.26
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCNC(=O)[C@](C)(CNC(=O)[C@H](Cc1ccccc1)NC(C)=O)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C30H42N4O11S/c1-16(35)33-22(13-21-11-9-8-10-12-21)27(40)32-15-30(6,29(41)31-7)46-28-24(34-17(2)36)26(44-20(5)39)25(43-19(4)38)23(45-28)14-42-18(3)37/h8-12,22-26,28H,13-15H2,1-7H3,(H,31,41)(H,32,40)(H,33,35)(H,34,36)/t22-,23+,24+,25+,26+,28-,30-/m0/s1
InChIKeyDFQAJDZTFYDTJR-UBHUPHQKSA-N
XLogP-0.26
TPSA204.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate
CID 98299230
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-bis(phenylmethoxy)phosphorylsulfanyloxan-2-yl]methyl acetate
CID 102159262
benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate
CID 100922815
methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102416474
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
CID 51055978
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10005626
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride
CID 68914573
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 98450438
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-cyclohexylsulfanyl-5-[[(2S)-2-(methanesulfonamido)-4-phenylbutanoyl]amino]oxan-2-yl]methyl acetate
CID 24740869
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 122387407) is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate is CNC(=O)[C@](C)(CNC(=O)[C@H](Cc1ccccc1)NC(C)=O)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is DFQAJDZTFYDTJR-UBHUPHQKSA-N. The full InChI is InChI=1S/C30H42N4O11S/c1-16(35)33-22(13-21-11-9-8-10-12-21)27(40)32-15-30(6,29(41)31-7)46-28-24(34-17(2)36)26(44-20(5)39)25(43-19(4)38)23(45-28)14-42-18(3)37/h8-12,22-26,28H,13-15H2,1-7H3,(H,31,41)(H,32,40)(H,33,35)(H,34,36)/t22-,23+,24+,25+,26+,28-,30-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 666.75 g/mol, XLogP of -0.26, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methyl-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 122387407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).