(Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid

C28H42F3N3O9 — CID 163856731

IUPAC(Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid
SMILESCCOC(=O)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)C1C[C@@H]1/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C28H42F3N3O9/c1-5-42-24(39)21(33-22(36)20-14-17(35)15-34(20)26(41)43-27(2,3)4)18-13-16(18)11-9-7-6-8-10-12-19(23(37)38)32-25(40)28(29,30)31/h9,11,16-21,35H,5-8,10,12-15H2,1-4H3,(H,32,40)(H,33,36)(H,37,38)/b11-9-/t16-,17+,18?,19-,20-,21?/m0/s1
InChIKeyOYYCBVRNZLUIJY-JRVVHJPCSA-N
MW621.65 g/mol
LogP2.68
Rot. Bonds14

About (Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid

(Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid (PubChem CID 163856731) has the molecular formula C28H42F3N3O9 and a molecular weight of 621.65 g/mol. Its IUPAC name is (Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid.

Molecular Properties

Compound Name(Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid
PubChem CID163856731
Molecular FormulaC28H42F3N3O9
Molecular Weight621.65 g/mol
Exact Mass621.29
IUPAC Name(Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid
SMILESCCOC(=O)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)C1C[C@@H]1/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C28H42F3N3O9/c1-5-42-24(39)21(33-22(36)20-14-17(35)15-34(20)26(41)43-27(2,3)4)18-13-16(18)11-9-7-6-8-10-12-19(23(37)38)32-25(40)28(29,30)31/h9,11,16-21,35H,5-8,10,12-15H2,1-4H3,(H,32,40)(H,33,36)(H,37,38)/b11-9-/t16-,17+,18?,19-,20-,21?/m0/s1
InChIKeyOYYCBVRNZLUIJY-JRVVHJPCSA-N
XLogP2.68
TPSA171.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.65
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid with MolForge

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Related Compounds

ethyl (1S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 149076841
tert-butyl (2S,4R)-2-[[(2S)-butan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41374897
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl 4-hydroxy-2-[(2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 71029023
tert-butyl (2R,4R)-4-hydroxy-2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 166771165
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
CID 143056199
(2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 91519753
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid?
The IUPAC name of (Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid (CID 163856731) is (Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid.
What is the SMILES notation for (Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid?
The canonical SMILES for (Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid is CCOC(=O)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)C1C[C@@H]1/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid?
The InChIKey is OYYCBVRNZLUIJY-JRVVHJPCSA-N. The full InChI is InChI=1S/C28H42F3N3O9/c1-5-42-24(39)21(33-22(36)20-14-17(35)15-34(20)26(41)43-27(2,3)4)18-13-16(18)11-9-7-6-8-10-12-19(23(37)38)32-25(40)28(29,30)31/h9,11,16-21,35H,5-8,10,12-15H2,1-4H3,(H,32,40)(H,33,36)(H,37,38)/b11-9-/t16-,17+,18?,19-,20-,21?/m0/s1.
What are the key properties of (Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid?
(Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid has a molecular weight of 621.65 g/mol, XLogP of 2.68, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid is sourced from PubChem (CID 163856731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).