ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate

C26H32F2N2O5 — CID 157250882

IUPACethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate
SMILESCCOC(=O)[C@@H](N)CC(F)(F)CCCC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H32F2N2O5/c1-3-35-24(32)20(29)17-26(27,28)16-10-15-21(31)23(30-25(33)34-2)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,22-23H,3,10,15-17,29H2,1-2H3,(H,30,33)/t20-,23+/m0/s1
InChIKeyAWIFQCDCHIVORW-NZQKXSOJSA-N
MW490.55 g/mol
LogP4.20
Rot. Bonds13

About ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate

ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate (PubChem CID 157250882) has the molecular formula C26H32F2N2O5 and a molecular weight of 490.55 g/mol. Its IUPAC name is ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate.

Molecular Properties

Compound Nameethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate
PubChem CID157250882
Molecular FormulaC26H32F2N2O5
Molecular Weight490.55 g/mol
Exact Mass490.23
IUPAC Nameethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate
SMILESCCOC(=O)[C@@H](N)CC(F)(F)CCCC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H32F2N2O5/c1-3-35-24(32)20(29)17-26(27,28)16-10-15-21(31)23(30-25(33)34-2)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,22-23H,3,10,15-17,29H2,1-2H3,(H,30,33)/t20-,23+/m0/s1
InChIKeyAWIFQCDCHIVORW-NZQKXSOJSA-N
XLogP4.20
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 44291084
Zygosporamide
CID 16095079
Unnarmicin C
CID 24778015
Unnarmicin A
CID 24778016
(S)-2-(3-tert-Butoxycarbonylamino-2,2-dimethyl-nonanoylamino)-3-phenyl-propionic acid ethyl ester
CID 10766969
(3R,6S,9S,13S)-9-benzhydryl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11526974
[(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate
CID 44201514
2-[(3R,6S,8Z,12S)-3-benzyl-12-[(4-fluorophenyl)methyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 44201614
2-[(6S,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 44201759
[(2R)-2-[[(2R)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate
CID 44201762
[(2S)-2-[[(2R)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 44201821

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate?
The IUPAC name of ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate (CID 157250882) is ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate.
What is the SMILES notation for ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate?
The canonical SMILES for ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate is CCOC(=O)[C@@H](N)CC(F)(F)CCCC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate?
The InChIKey is AWIFQCDCHIVORW-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H32F2N2O5/c1-3-35-24(32)20(29)17-26(27,28)16-10-15-21(31)23(30-25(33)34-2)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,22-23H,3,10,15-17,29H2,1-2H3,(H,30,33)/t20-,23+/m0/s1.
What are the key properties of ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate?
ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate has a molecular weight of 490.55 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate is sourced from PubChem (CID 157250882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).