diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate

C26H35F2N3O7 — CID 166626411

IUPACdiethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]1C[C@@H]1c1ccc(F)c(F)c1)C(C)C)C(=O)OCC
InChIInChI=1S/C26H35F2N3O7/c1-5-37-22(33)10-9-20(26(36)38-6-2)30-25(35)23(14(3)4)31-21(32)13-29-24(34)17-12-16(17)15-7-8-18(27)19(28)11-15/h7-8,11,14,16-17,20,23H,5-6,9-10,12-13H2,1-4H3,(H,29,34)(H,30,35)(H,31,32)/t16-,17+,20-,23+/m1/s1
InChIKeySIBWDPMYVXQULW-UGBDLMATSA-N
MW539.58 g/mol
LogP1.72
Rot. Bonds14

About diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate

diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 166626411) has the molecular formula C26H35F2N3O7 and a molecular weight of 539.58 g/mol. Its IUPAC name is diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
PubChem CID166626411
Molecular FormulaC26H35F2N3O7
Molecular Weight539.58 g/mol
Exact Mass539.24
IUPAC Namediethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]1C[C@@H]1c1ccc(F)c(F)c1)C(C)C)C(=O)OCC
InChIInChI=1S/C26H35F2N3O7/c1-5-37-22(33)10-9-20(26(36)38-6-2)30-25(35)23(14(3)4)31-21(32)13-29-24(34)17-12-16(17)15-7-8-18(27)19(28)11-15/h7-8,11,14,16-17,20,23H,5-6,9-10,12-13H2,1-4H3,(H,29,34)(H,30,35)(H,31,32)/t16-,17+,20-,23+/m1/s1
InChIKeySIBWDPMYVXQULW-UGBDLMATSA-N
XLogP1.72
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate (CID 166626411) is diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]1C[C@@H]1c1ccc(F)c(F)c1)C(C)C)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The InChIKey is SIBWDPMYVXQULW-UGBDLMATSA-N. The full InChI is InChI=1S/C26H35F2N3O7/c1-5-37-22(33)10-9-20(26(36)38-6-2)30-25(35)23(14(3)4)31-21(32)13-29-24(34)17-12-16(17)15-7-8-18(27)19(28)11-15/h7-8,11,14,16-17,20,23H,5-6,9-10,12-13H2,1-4H3,(H,29,34)(H,30,35)(H,31,32)/t16-,17+,20-,23+/m1/s1.
What are the key properties of diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?
diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 539.58 g/mol, XLogP of 1.72, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-[[(2S)-2-[[2-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 166626411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).