butyl 2-[[(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]amino]acetate

C51H88F2N4O12 — CID 118401562

IUPACbutyl 2-[[(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]amino]acetate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)NCC(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C51H88F2N4O12/c1-8-14-29-62-37-42-44(64-31-16-10-3)45(65-32-17-11-4)46(66-33-18-12-5)51(69-42,68-34-19-13-6)50(52,53)38-54-28-24-23-27-41(57-49(61)67-36-40-25-21-20-22-26-40)48(60)56-39(7)47(59)55-35-43(58)63-30-15-9-2/h20-22,25-26,39,41-42,44-46,54H,8-19,23-24,27-38H2,1-7H3,(H,55,59)(H,56,60)(H,57,61)/t39-,41-,42+,44-,45-,46+,51+/m0/s1
InChIKeyJXLQSRHPHXEOKS-ASDRQJBDSA-N
MW987.28 g/mol
LogP7.93
Rot. Bonds40

About butyl 2-[[(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]amino]acetate

butyl 2-[[(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]amino]acetate (PubChem CID 118401562) has the molecular formula C51H88F2N4O12 and a molecular weight of 987.28 g/mol. Its IUPAC name is butyl 2-[[(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]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[(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]amino]acetate
PubChem CID118401562
Molecular FormulaC51H88F2N4O12
Molecular Weight987.28 g/mol
Exact Mass986.64
IUPAC Namebutyl 2-[[(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]amino]acetate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)NCC(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C51H88F2N4O12/c1-8-14-29-62-37-42-44(64-31-16-10-3)45(65-32-17-11-4)46(66-33-18-12-5)51(69-42,68-34-19-13-6)50(52,53)38-54-28-24-23-27-41(57-49(61)67-36-40-25-21-20-22-26-40)48(60)56-39(7)47(59)55-35-43(58)63-30-15-9-2/h20-22,25-26,39,41-42,44-46,54H,8-19,23-24,27-38H2,1-7H3,(H,55,59)(H,56,60)(H,57,61)/t39-,41-,42+,44-,45-,46+,51+/m0/s1
InChIKeyJXLQSRHPHXEOKS-ASDRQJBDSA-N
XLogP7.93
TPSA190.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.28
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(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]amino]acetate?
The IUPAC name of butyl 2-[[(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]amino]acetate (CID 118401562) is butyl 2-[[(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]amino]acetate.
What is the SMILES notation for butyl 2-[[(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]amino]acetate?
The canonical SMILES for butyl 2-[[(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]amino]acetate is CCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(=O)NCC(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of butyl 2-[[(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]amino]acetate?
The InChIKey is JXLQSRHPHXEOKS-ASDRQJBDSA-N. The full InChI is InChI=1S/C51H88F2N4O12/c1-8-14-29-62-37-42-44(64-31-16-10-3)45(65-32-17-11-4)46(66-33-18-12-5)51(69-42,68-34-19-13-6)50(52,53)38-54-28-24-23-27-41(57-49(61)67-36-40-25-21-20-22-26-40)48(60)56-39(7)47(59)55-35-43(58)63-30-15-9-2/h20-22,25-26,39,41-42,44-46,54H,8-19,23-24,27-38H2,1-7H3,(H,55,59)(H,56,60)(H,57,61)/t39-,41-,42+,44-,45-,46+,51+/m0/s1.
What are the key properties of butyl 2-[[(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]amino]acetate?
butyl 2-[[(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]amino]acetate has a molecular weight of 987.28 g/mol, XLogP of 7.93, 40 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(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]amino]acetate is sourced from PubChem (CID 118401562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).