2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C25H37F2N3O7 — CID 118037278

IUPAC2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESC=CCCC(F)(F)CC1CC1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(CC=C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H37F2N3O7/c1-6-8-10-24(26,27)12-15-13-25(15,21(34)35)29-19(32)18-11-16(31)14-30(18)20(33)17(9-7-2)28-22(36)37-23(3,4)5/h6-7,15-18,31H,1-2,8-14H2,3-5H3,(H,28,36)(H,29,32)(H,34,35)/t15?,16-,17?,18+,25?/m1/s1
InChIKeyPKHORWVOWHOJLW-MHLIMDCBSA-N
MW529.58 g/mol
LogP2.37
Rot. Bonds12

About 2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 118037278) has the molecular formula C25H37F2N3O7 and a molecular weight of 529.58 g/mol. Its IUPAC name is 2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID118037278
Molecular FormulaC25H37F2N3O7
Molecular Weight529.58 g/mol
Exact Mass529.26
IUPAC Name2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESC=CCCC(F)(F)CC1CC1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(CC=C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H37F2N3O7/c1-6-8-10-24(26,27)12-15-13-25(15,21(34)35)29-19(32)18-11-16(31)14-30(18)20(33)17(9-7-2)28-22(36)37-23(3,4)5/h6-7,15-18,31H,1-2,8-14H2,3-5H3,(H,28,36)(H,29,32)(H,34,35)/t15?,16-,17?,18+,25?/m1/s1
InChIKeyPKHORWVOWHOJLW-MHLIMDCBSA-N
XLogP2.37
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 118037278) is 2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=CCCC(F)(F)CC1CC1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(CC=C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is PKHORWVOWHOJLW-MHLIMDCBSA-N. The full InChI is InChI=1S/C25H37F2N3O7/c1-6-8-10-24(26,27)12-15-13-25(15,21(34)35)29-19(32)18-11-16(31)14-30(18)20(33)17(9-7-2)28-22(36)37-23(3,4)5/h6-7,15-18,31H,1-2,8-14H2,3-5H3,(H,28,36)(H,29,32)(H,34,35)/t15?,16-,17?,18+,25?/m1/s1.
What are the key properties of 2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 529.58 g/mol, XLogP of 2.37, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118037278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).