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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate

C49H85F2N3O11 — CID 118401537

IUPACbutyl (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]propanoate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C49H85F2N3O11/c1-8-14-29-58-36-41-42(59-30-15-9-2)43(60-31-16-10-3)44(61-32-17-11-4)49(65-41,64-34-19-13-6)48(50,51)37-52-28-24-23-27-40(45(55)53-38(7)46(56)62-33-18-12-5)54-47(57)63-35-39-25-21-20-22-26-39/h20-22,25-26,38,40-44,52H,8-19,23-24,27-37H2,1-7H3,(H,53,55)(H,54,57)/t38-,40-,41+,42-,43-,44+,49+/m0/s1
InChIKeyFPHIDVAAXQAQJC-ZNYQVGKFSA-N
MW930.22 g/mol
LogP8.81
Rot. Bonds38

About 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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate

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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate (PubChem CID 118401537) has the molecular formula C49H85F2N3O11 and a molecular weight of 930.22 g/mol. Its IUPAC name is 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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate.

Molecular Properties

Compound Namebutyl (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]propanoate
PubChem CID118401537
Molecular FormulaC49H85F2N3O11
Molecular Weight930.22 g/mol
Exact Mass929.62
IUPAC Namebutyl (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]propanoate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C49H85F2N3O11/c1-8-14-29-58-36-41-42(59-30-15-9-2)43(60-31-16-10-3)44(61-32-17-11-4)49(65-41,64-34-19-13-6)48(50,51)37-52-28-24-23-27-40(45(55)53-38(7)46(56)62-33-18-12-5)54-47(57)63-35-39-25-21-20-22-26-39/h20-22,25-26,38,40-44,52H,8-19,23-24,27-37H2,1-7H3,(H,53,55)(H,54,57)/t38-,40-,41+,42-,43-,44+,49+/m0/s1
InChIKeyFPHIDVAAXQAQJC-ZNYQVGKFSA-N
XLogP8.81
TPSA161.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.22
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The IUPAC name of 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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate (CID 118401537) is 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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate.
What is the SMILES notation for 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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The canonical SMILES for 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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate is CCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)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)-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]propanoate?
The InChIKey is FPHIDVAAXQAQJC-ZNYQVGKFSA-N. The full InChI is InChI=1S/C49H85F2N3O11/c1-8-14-29-58-36-41-42(59-30-15-9-2)43(60-31-16-10-3)44(61-32-17-11-4)49(65-41,64-34-19-13-6)48(50,51)37-52-28-24-23-27-40(45(55)53-38(7)46(56)62-33-18-12-5)54-47(57)63-35-39-25-21-20-22-26-39/h20-22,25-26,38,40-44,52H,8-19,23-24,27-37H2,1-7H3,(H,53,55)(H,54,57)/t38-,40-,41+,42-,43-,44+,49+/m0/s1.
What are the key properties of 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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate has a molecular weight of 930.22 g/mol, XLogP of 8.81, 38 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate is sourced from PubChem (CID 118401537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).