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

C51H88F2N4O12 — CID 118401548

IUPACbutyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCC[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/C51H88F2N4O12/c1-9-15-29-62-36-42-43(63-30-16-10-2)44(64-31-17-11-3)45(65-32-18-12-4)51(69-42,68-34-20-14-6)50(52,53)37-54-28-24-27-41(57-49(61)67-35-40-25-22-21-23-26-40)47(59)55-38(7)46(58)56-39(8)48(60)66-33-19-13-5/h21-23,25-26,38-39,41-45,54H,9-20,24,27-37H2,1-8H3,(H,55,59)(H,56,58)(H,57,61)/t38-,39-,41-,42+,43-,44-,45+,51+/m0/s1
InChIKeyOCNGGQLBNLMAAO-TUTPWYDBSA-N
MW987.28 g/mol
LogP7.92
Rot. Bonds39

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

butyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate (PubChem CID 118401548) has the molecular formula C51H88F2N4O12 and a molecular weight of 987.28 g/mol. Its IUPAC name is butyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate
PubChem CID118401548
Molecular FormulaC51H88F2N4O12
Molecular Weight987.28 g/mol
Exact Mass986.64
IUPAC Namebutyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCC[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/C51H88F2N4O12/c1-9-15-29-62-36-42-43(63-30-16-10-2)44(64-31-17-11-3)45(65-32-18-12-4)51(69-42,68-34-20-14-6)50(52,53)37-54-28-24-27-41(57-49(61)67-35-40-25-22-21-23-26-40)47(59)55-38(7)46(58)56-39(8)48(60)66-33-19-13-5/h21-23,25-26,38-39,41-45,54H,9-20,24,27-37H2,1-8H3,(H,55,59)(H,56,58)(H,57,61)/t38-,39-,41-,42+,43-,44-,45+,51+/m0/s1
InChIKeyOCNGGQLBNLMAAO-TUTPWYDBSA-N
XLogP7.92
TPSA190.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.28
LogP ≤ 57.92
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)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]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)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of butyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate (CID 118401548) is butyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for butyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for butyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate is CCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCC[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)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is OCNGGQLBNLMAAO-TUTPWYDBSA-N. The full InChI is InChI=1S/C51H88F2N4O12/c1-9-15-29-62-36-42-43(63-30-16-10-2)44(64-31-17-11-3)45(65-32-18-12-4)51(69-42,68-34-20-14-6)50(52,53)37-54-28-24-27-41(57-49(61)67-35-40-25-22-21-23-26-40)47(59)55-38(7)46(58)56-39(8)48(60)66-33-19-13-5/h21-23,25-26,38-39,41-45,54H,9-20,24,27-37H2,1-8H3,(H,55,59)(H,56,58)(H,57,61)/t38-,39-,41-,42+,43-,44-,45+,51+/m0/s1.
What are the key properties of butyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate?
butyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 987.28 g/mol, XLogP of 7.92, 39 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 118401548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).