butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate

C48H82F2N4O11 — CID 118401488

IUPACbutyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
SMILESCCCCOC[C@H]1O[C@@H](C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C48H82F2N4O11/c1-8-13-27-59-33-39-40(60-28-14-9-2)41(61-29-15-10-3)42(62-30-16-11-4)43(65-39)48(49,50)34-51-26-22-21-25-38(54-47(58)64-32-37-23-19-18-20-24-37)45(56)52-35(6)44(55)53-36(7)46(57)63-31-17-12-5/h18-20,23-24,35-36,38-43,51H,8-17,21-22,25-34H2,1-7H3,(H,52,56)(H,53,55)(H,54,58)/t35-,36-,38-,39+,40-,41-,42+,43+/m0/s1
InChIKeyRWRZEUQWTGXZIH-FZNASGFJSA-N
MW929.20 g/mol
LogP7.17
Rot. Bonds36

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

butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate (PubChem CID 118401488) has the molecular formula C48H82F2N4O11 and a molecular weight of 929.20 g/mol. Its IUPAC name is butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
PubChem CID118401488
Molecular FormulaC48H82F2N4O11
Molecular Weight929.20 g/mol
Exact Mass928.59
IUPAC Namebutyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
SMILESCCCCOC[C@H]1O[C@@H](C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C48H82F2N4O11/c1-8-13-27-59-33-39-40(60-28-14-9-2)41(61-29-15-10-3)42(62-30-16-11-4)43(65-39)48(49,50)34-51-26-22-21-25-38(54-47(58)64-32-37-23-19-18-20-24-37)45(56)52-35(6)44(55)53-36(7)46(57)63-31-17-12-5/h18-20,23-24,35-36,38-43,51H,8-17,21-22,25-34H2,1-7H3,(H,52,56)(H,53,55)(H,54,58)/t35-,36-,38-,39+,40-,41-,42+,43+/m0/s1
InChIKeyRWRZEUQWTGXZIH-FZNASGFJSA-N
XLogP7.17
TPSA181.01 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.20
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate (CID 118401488) is butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate is CCCCOC[C@H]1O[C@@H](C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is RWRZEUQWTGXZIH-FZNASGFJSA-N. The full InChI is InChI=1S/C48H82F2N4O11/c1-8-13-27-59-33-39-40(60-28-14-9-2)41(61-29-15-10-3)42(62-30-16-11-4)43(65-39)48(49,50)34-51-26-22-21-25-38(54-47(58)64-32-37-23-19-18-20-24-37)45(56)52-35(6)44(55)53-36(7)46(57)63-31-17-12-5/h18-20,23-24,35-36,38-43,51H,8-17,21-22,25-34H2,1-7H3,(H,52,56)(H,53,55)(H,54,58)/t35-,36-,38-,39+,40-,41-,42+,43+/m0/s1.
What are the key properties of butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 929.20 g/mol, XLogP of 7.17, 36 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 118401488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).