benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate

C60H65F2N3O11 — CID 58004541

IUPACbenzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CCCCNC(=O)C(F)(F)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C60H65F2N3O11/c1-43(57(67)74-40-48-30-16-6-17-31-48)64-56(66)50(65-59(69)75-41-49-32-18-7-19-33-49)34-20-21-35-63-58(68)60(61,62)55-54(73-39-47-28-14-5-15-29-47)53(72-38-46-26-12-4-13-27-46)52(71-37-45-24-10-3-11-25-45)51(76-55)42-70-36-44-22-8-2-9-23-44/h2-19,22-33,43,50-55H,20-21,34-42H2,1H3,(H,63,68)(H,64,66)(H,65,69)/t43-,50-,51+,52-,53-,54+,55+/m0/s1
InChIKeyGNFAHESODPYHHA-PBYNMSHLSA-N
MW1042.19 g/mol
LogP9.19
Rot. Bonds28

About benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate (PubChem CID 58004541) has the molecular formula C60H65F2N3O11 and a molecular weight of 1042.19 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
PubChem CID58004541
Molecular FormulaC60H65F2N3O11
Molecular Weight1042.19 g/mol
Exact Mass1041.46
IUPAC Namebenzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CCCCNC(=O)C(F)(F)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C60H65F2N3O11/c1-43(57(67)74-40-48-30-16-6-17-31-48)64-56(66)50(65-59(69)75-41-49-32-18-7-19-33-49)34-20-21-35-63-58(68)60(61,62)55-54(73-39-47-28-14-5-15-29-47)53(72-38-46-26-12-4-13-27-46)52(71-37-45-24-10-3-11-25-45)51(76-55)42-70-36-44-22-8-2-9-23-44/h2-19,22-33,43,50-55H,20-21,34-42H2,1H3,(H,63,68)(H,64,66)(H,65,69)/t43-,50-,51+,52-,53-,54+,55+/m0/s1
InChIKeyGNFAHESODPYHHA-PBYNMSHLSA-N
XLogP9.19
TPSA168.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.19
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate (CID 58004541) is benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](CCCCNC(=O)C(F)(F)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The InChIKey is GNFAHESODPYHHA-PBYNMSHLSA-N. The full InChI is InChI=1S/C60H65F2N3O11/c1-43(57(67)74-40-48-30-16-6-17-31-48)64-56(66)50(65-59(69)75-41-49-32-18-7-19-33-49)34-20-21-35-63-58(68)60(61,62)55-54(73-39-47-28-14-5-15-29-47)53(72-38-46-26-12-4-13-27-46)52(71-37-45-24-10-3-11-25-45)51(76-55)42-70-36-44-22-8-2-9-23-44/h2-19,22-33,43,50-55H,20-21,34-42H2,1H3,(H,63,68)(H,64,66)(H,65,69)/t43-,50-,51+,52-,53-,54+,55+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate has a molecular weight of 1042.19 g/mol, XLogP of 9.19, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate is sourced from PubChem (CID 58004541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).