butyl 2-[[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]acetyl]amino]acetate

C50H86F2N4O12 — CID 118401535

IUPACbutyl 2-[[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]acetyl]amino]acetate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)NCC(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C50H86F2N4O12/c1-7-13-28-61-37-41-44(63-30-15-9-3)45(64-31-16-10-4)46(65-32-17-11-5)50(68-41,67-33-18-12-6)49(51,52)38-53-27-23-22-26-40(56-48(60)66-36-39-24-20-19-21-25-39)47(59)55-34-42(57)54-35-43(58)62-29-14-8-2/h19-21,24-25,40-41,44-46,53H,7-18,22-23,26-38H2,1-6H3,(H,54,57)(H,55,59)(H,56,60)/t40-,41+,44-,45-,46+,50+/m0/s1
InChIKeyOOYGBRZIUUZPGP-LTIBQKSISA-N
MW973.25 g/mol
LogP7.54
Rot. Bonds40

About butyl 2-[[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]acetyl]amino]acetate

butyl 2-[[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]acetyl]amino]acetate (PubChem CID 118401535) has the molecular formula C50H86F2N4O12 and a molecular weight of 973.25 g/mol. Its IUPAC name is butyl 2-[[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]acetyl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[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]acetyl]amino]acetate
PubChem CID118401535
Molecular FormulaC50H86F2N4O12
Molecular Weight973.25 g/mol
Exact Mass972.62
IUPAC Namebutyl 2-[[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]acetyl]amino]acetate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)NCC(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C50H86F2N4O12/c1-7-13-28-61-37-41-44(63-30-15-9-3)45(64-31-16-10-4)46(65-32-17-11-5)50(68-41,67-33-18-12-6)49(51,52)38-53-27-23-22-26-40(56-48(60)66-36-39-24-20-19-21-25-39)47(59)55-34-42(57)54-35-43(58)62-29-14-8-2/h19-21,24-25,40-41,44-46,53H,7-18,22-23,26-38H2,1-6H3,(H,54,57)(H,55,59)(H,56,60)/t40-,41+,44-,45-,46+,50+/m0/s1
InChIKeyOOYGBRZIUUZPGP-LTIBQKSISA-N
XLogP7.54
TPSA190.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.25
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze butyl 2-[[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]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[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]acetyl]amino]acetate?
The IUPAC name of butyl 2-[[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]acetyl]amino]acetate (CID 118401535) is butyl 2-[[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]acetyl]amino]acetate.
What is the SMILES notation for butyl 2-[[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]acetyl]amino]acetate?
The canonical SMILES for butyl 2-[[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]acetyl]amino]acetate is CCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)NCC(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of butyl 2-[[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]acetyl]amino]acetate?
The InChIKey is OOYGBRZIUUZPGP-LTIBQKSISA-N. The full InChI is InChI=1S/C50H86F2N4O12/c1-7-13-28-61-37-41-44(63-30-15-9-3)45(64-31-16-10-4)46(65-32-17-11-5)50(68-41,67-33-18-12-6)49(51,52)38-53-27-23-22-26-40(56-48(60)66-36-39-24-20-19-21-25-39)47(59)55-34-42(57)54-35-43(58)62-29-14-8-2/h19-21,24-25,40-41,44-46,53H,7-18,22-23,26-38H2,1-6H3,(H,54,57)(H,55,59)(H,56,60)/t40-,41+,44-,45-,46+,50+/m0/s1.
What are the key properties of butyl 2-[[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]acetyl]amino]acetate?
butyl 2-[[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]acetyl]amino]acetate has a molecular weight of 973.25 g/mol, XLogP of 7.54, 40 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[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]acetyl]amino]acetate is sourced from PubChem (CID 118401535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).