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

C52H90F2N4O12 — CID 118401543

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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C52H90F2N4O12/c1-9-15-30-63-37-43-44(64-31-16-10-2)45(65-32-17-11-3)46(66-33-18-12-4)52(70-43,69-35-20-14-6)51(53,54)38-55-29-25-24-28-42(48(60)56-40(8)49(61)67-34-19-13-5)58-47(59)39(7)57-50(62)68-36-41-26-22-21-23-27-41/h21-23,26-27,39-40,42-46,55H,9-20,24-25,28-38H2,1-8H3,(H,56,60)(H,57,62)(H,58,59)/t39-,40-,42-,43+,44-,45-,46+,52+/m0/s1
InChIKeyIYMGMWRFKDCDLM-OYVHBUAQSA-N
MW1001.30 g/mol
LogP8.31
Rot. Bonds40

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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate (PubChem CID 118401543) has the molecular formula C52H90F2N4O12 and a molecular weight of 1001.30 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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate
PubChem CID118401543
Molecular FormulaC52H90F2N4O12
Molecular Weight1001.30 g/mol
Exact Mass1000.65
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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C52H90F2N4O12/c1-9-15-30-63-37-43-44(64-31-16-10-2)45(65-32-17-11-3)46(66-33-18-12-4)52(70-43,69-35-20-14-6)51(53,54)38-55-29-25-24-28-42(48(60)56-40(8)49(61)67-34-19-13-5)58-47(59)39(7)57-50(62)68-36-41-26-22-21-23-27-41/h21-23,26-27,39-40,42-46,55H,9-20,24-25,28-38H2,1-8H3,(H,56,60)(H,57,62)(H,58,59)/t39-,40-,42-,43+,44-,45-,46+,52+/m0/s1
InChIKeyIYMGMWRFKDCDLM-OYVHBUAQSA-N
XLogP8.31
TPSA190.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.30
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate with MolForge

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Related Compounds

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
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)-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
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
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
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
ethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 57410113
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170

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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate (CID 118401543) 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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate is CCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)[C@H](C)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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate?
The InChIKey is IYMGMWRFKDCDLM-OYVHBUAQSA-N. The full InChI is InChI=1S/C52H90F2N4O12/c1-9-15-30-63-37-43-44(64-31-16-10-2)45(65-32-17-11-3)46(66-33-18-12-4)52(70-43,69-35-20-14-6)51(53,54)38-55-29-25-24-28-42(48(60)56-40(8)49(61)67-34-19-13-5)58-47(59)39(7)57-50(62)68-36-41-26-22-21-23-27-41/h21-23,26-27,39-40,42-46,55H,9-20,24-25,28-38H2,1-8H3,(H,56,60)(H,57,62)(H,58,59)/t39-,40-,42-,43+,44-,45-,46+,52+/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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate has a molecular weight of 1001.30 g/mol, XLogP of 8.31, 40 rotatable bonds, 4 hydrogen bond donors, and 13 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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate is sourced from PubChem (CID 118401543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).