ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate

C60H104N4O11S — CID 10677660

IUPACditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C60H104N4O11S/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53(66)72-44-49(73-54(67)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)45-76-46-50(61)57(70)62-43-52(65)63-48-39-37-47(38-40-48)56(69)64-51(58(71)75-60(6,7)8)41-42-55(68)74-59(3,4)5/h37-40,49-51H,9-36,41-46,61H2,1-8H3,(H,62,70)(H,63,65)(H,64,69)/t49-,50+,51+/m1/s1
InChIKeyRTTAJIGJKBHNKI-YFKBBKMWSA-N
MW1089.58 g/mol
LogP12.78
Rot. Bonds45

About ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate (PubChem CID 10677660) has the molecular formula C60H104N4O11S and a molecular weight of 1089.58 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate
PubChem CID10677660
Molecular FormulaC60H104N4O11S
Molecular Weight1089.58 g/mol
Exact Mass1088.74
IUPAC Nameditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C60H104N4O11S/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53(66)72-44-49(73-54(67)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)45-76-46-50(61)57(70)62-43-52(65)63-48-39-37-47(38-40-48)56(69)64-51(58(71)75-60(6,7)8)41-42-55(68)74-59(3,4)5/h37-40,49-51H,9-36,41-46,61H2,1-8H3,(H,62,70)(H,63,65)(H,64,69)/t49-,50+,51+/m1/s1
InChIKeyRTTAJIGJKBHNKI-YFKBBKMWSA-N
XLogP12.78
TPSA218.52 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds45
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.58
LogP ≤ 512.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate
CID 10748565
ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate
CID 10329054
(2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid
CID 10819615
2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22418575
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-[(2R)-3-hexadecanoyloxy-2-hexanoyloxypropyl]sulfanylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 10056377
ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate
CID 10602544
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 10486302
[(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 56849711
[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 10486041
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate (CID 10677660) is ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate?
The InChIKey is RTTAJIGJKBHNKI-YFKBBKMWSA-N. The full InChI is InChI=1S/C60H104N4O11S/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53(66)72-44-49(73-54(67)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)45-76-46-50(61)57(70)62-43-52(65)63-48-39-37-47(38-40-48)56(69)64-51(58(71)75-60(6,7)8)41-42-55(68)74-59(3,4)5/h37-40,49-51H,9-36,41-46,61H2,1-8H3,(H,62,70)(H,63,65)(H,64,69)/t49-,50+,51+/m1/s1.
What are the key properties of ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate has a molecular weight of 1089.58 g/mol, XLogP of 12.78, 45 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 10677660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).