butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

C54H92F2N4O12 — CID 118401519

IUPACbutyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C54H92F2N4O12/c1-8-14-32-65-39-45-46(66-33-15-9-2)47(67-34-16-10-3)48(68-35-17-11-4)54(72-45,71-37-19-13-6)53(55,56)40-57-30-24-23-28-43(59-52(64)70-38-42-26-21-20-22-27-42)49(61)58-41(7)50(62)60-31-25-29-44(60)51(63)69-36-18-12-5/h20-22,26-27,41,43-48,57H,8-19,23-25,28-40H2,1-7H3,(H,58,61)(H,59,64)/t41-,43-,44-,45+,46-,47-,48+,54+/m0/s1
InChIKeyCGCIIMLOJUFLBP-DXDIIZDYSA-N
MW1027.34 g/mol
LogP8.80
Rot. Bonds39

About butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 118401519) has the molecular formula C54H92F2N4O12 and a molecular weight of 1027.34 g/mol. Its IUPAC name is butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID118401519
Molecular FormulaC54H92F2N4O12
Molecular Weight1027.34 g/mol
Exact Mass1026.67
IUPAC Namebutyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C54H92F2N4O12/c1-8-14-32-65-39-45-46(66-33-15-9-2)47(67-34-16-10-3)48(68-35-17-11-4)54(72-45,71-37-19-13-6)53(55,56)40-57-30-24-23-28-43(59-52(64)70-38-42-26-21-20-22-27-42)49(61)58-41(7)50(62)60-31-25-29-44(60)51(63)69-36-18-12-5/h20-22,26-27,41,43-48,57H,8-19,23-25,28-40H2,1-7H3,(H,58,61)(H,59,64)/t41-,43-,44-,45+,46-,47-,48+,54+/m0/s1
InChIKeyCGCIIMLOJUFLBP-DXDIIZDYSA-N
XLogP8.80
TPSA181.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.34
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

butyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate
CID 118401543
ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 118401555
butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 118401487
butyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-methylhexanoyl]amino]propanoate
CID 126481358
methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
CID 143568914
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 134990864
tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 18600514
benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 18603157
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 167107214

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 118401519) is butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is CCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is CGCIIMLOJUFLBP-DXDIIZDYSA-N. The full InChI is InChI=1S/C54H92F2N4O12/c1-8-14-32-65-39-45-46(66-33-15-9-2)47(67-34-16-10-3)48(68-35-17-11-4)54(72-45,71-37-19-13-6)53(55,56)40-57-30-24-23-28-43(59-52(64)70-38-42-26-21-20-22-27-42)49(61)58-41(7)50(62)60-31-25-29-44(60)51(63)69-36-18-12-5/h20-22,26-27,41,43-48,57H,8-19,23-25,28-40H2,1-7H3,(H,58,61)(H,59,64)/t41-,43-,44-,45+,46-,47-,48+,54+/m0/s1.
What are the key properties of butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 1027.34 g/mol, XLogP of 8.80, 39 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118401519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).