[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate

C32H49NO9S3 — CID 11520401

IUPAC[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate
SMILESCCS[C@H]1O[C@H](C)[C@@H](NC(=O)[C@@H](CCOC(C)=O)OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1OC(=O)CCC(C)(SCC)SCC
InChIInChI=1S/C32H49NO9S3/c1-8-43-31-29(42-26(36)16-18-32(7,44-9-2)45-10-3)28(39-20-24-14-12-11-13-15-24)27(21(4)40-31)33-30(37)25(41-23(6)35)17-19-38-22(5)34/h11-15,21,25,27-29,31H,8-10,16-20H2,1-7H3,(H,33,37)/t21-,25-,27-,28+,29+,31-/m1/s1
InChIKeyHKSWZGSORPRXHS-MEDNWKSCSA-N
MW687.94 g/mol
LogP5.35
Rot. Bonds19

About [(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate

[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate (PubChem CID 11520401) has the molecular formula C32H49NO9S3 and a molecular weight of 687.94 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate
PubChem CID11520401
Molecular FormulaC32H49NO9S3
Molecular Weight687.94 g/mol
Exact Mass687.26
IUPAC Name[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate
SMILESCCS[C@H]1O[C@H](C)[C@@H](NC(=O)[C@@H](CCOC(C)=O)OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1OC(=O)CCC(C)(SCC)SCC
InChIInChI=1S/C32H49NO9S3/c1-8-43-31-29(42-26(36)16-18-32(7,44-9-2)45-10-3)28(39-20-24-14-12-11-13-15-24)27(21(4)40-31)33-30(37)25(41-23(6)35)17-19-38-22(5)34/h11-15,21,25,27-29,31H,8-10,16-20H2,1-7H3,(H,33,37)/t21-,25-,27-,28+,29+,31-/m1/s1
InChIKeyHKSWZGSORPRXHS-MEDNWKSCSA-N
XLogP5.35
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.94
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate (CID 11520401) is [(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate is CCS[C@H]1O[C@H](C)[C@@H](NC(=O)[C@@H](CCOC(C)=O)OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1OC(=O)CCC(C)(SCC)SCC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate?
The InChIKey is HKSWZGSORPRXHS-MEDNWKSCSA-N. The full InChI is InChI=1S/C32H49NO9S3/c1-8-43-31-29(42-26(36)16-18-32(7,44-9-2)45-10-3)28(39-20-24-14-12-11-13-15-24)27(21(4)40-31)33-30(37)25(41-23(6)35)17-19-38-22(5)34/h11-15,21,25,27-29,31H,8-10,16-20H2,1-7H3,(H,33,37)/t21-,25-,27-,28+,29+,31-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate?
[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate has a molecular weight of 687.94 g/mol, XLogP of 5.35, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate is sourced from PubChem (CID 11520401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).