[(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate

C23H41N5O11S — CID 170036114

IUPAC[(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate
SMILESCC(=O)OCC[C@@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCC(=O)NCC(N)=O)OC(C)=O
InChIInChI=1S/C23H41N5O11S/c1-15(30)38-7-3-17(39-16(2)31)13-40-14-18(24)22(34)28-19(12-29)23(35)26-5-8-37-10-9-36-6-4-21(33)27-11-20(25)32/h17-19,29H,3-14,24H2,1-2H3,(H2,25,32)(H,26,35)(H,27,33)(H,28,34)/t17-,18-,19-/m0/s1
InChIKeyDVLCXNZKJLPBEV-FHWLQOOXSA-N
MW595.67 g/mol
LogP-3.45
Rot. Bonds23

About [(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate

[(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate (PubChem CID 170036114) has the molecular formula C23H41N5O11S and a molecular weight of 595.67 g/mol. Its IUPAC name is [(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate.

Molecular Properties

Compound Name[(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate
PubChem CID170036114
Molecular FormulaC23H41N5O11S
Molecular Weight595.67 g/mol
Exact Mass595.25
IUPAC Name[(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate
SMILESCC(=O)OCC[C@@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCC(=O)NCC(N)=O)OC(C)=O
InChIInChI=1S/C23H41N5O11S/c1-15(30)38-7-3-17(39-16(2)31)13-40-14-18(24)22(34)28-19(12-29)23(35)26-5-8-37-10-9-36-6-4-21(33)27-11-20(25)32/h17-19,29H,3-14,24H2,1-2H3,(H2,25,32)(H,26,35)(H,27,33)(H,28,34)/t17-,18-,19-/m0/s1
InChIKeyDVLCXNZKJLPBEV-FHWLQOOXSA-N
XLogP-3.45
TPSA247.70 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 5-3.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate with MolForge

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Related Compounds

[(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate
CID 155451261
[5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate
CID 168846755
[(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-[(2S)-2-methylhexadecanoyl]oxypropyl] (2S)-2-methylhexadecanoate
CID 177280251
[(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate
CID 170035451
2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 89434929
[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-propanoyloxypropan-2-yl] hexadecanoate
CID 167696395
[3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 161207710
[2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate
CID 123740526
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
CID 89435155
3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171353758
[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
CID 123581187
N-[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 169185271

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate?
The IUPAC name of [(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate (CID 170036114) is [(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate.
What is the SMILES notation for [(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate?
The canonical SMILES for [(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate is CC(=O)OCC[C@@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCC(=O)NCC(N)=O)OC(C)=O.
What is the InChIKey of [(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate?
The InChIKey is DVLCXNZKJLPBEV-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H41N5O11S/c1-15(30)38-7-3-17(39-16(2)31)13-40-14-18(24)22(34)28-19(12-29)23(35)26-5-8-37-10-9-36-6-4-21(33)27-11-20(25)32/h17-19,29H,3-14,24H2,1-2H3,(H2,25,32)(H,26,35)(H,27,33)(H,28,34)/t17-,18-,19-/m0/s1.
What are the key properties of [(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate?
[(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate has a molecular weight of 595.67 g/mol, XLogP of -3.45, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate is sourced from PubChem (CID 170036114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).