(2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C22H38N2O6 — CID 162405390

IUPAC(2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC=CCC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C22H38N2O6/c1-7-9-10-14(3)11-15(8-2)18(23-21(29)30-22(4,5)6)19(26)24-13-16(25)12-17(24)20(27)28/h7,14-18,25H,1,8-13H2,2-6H3,(H,23,29)(H,27,28)/t14-,15-,16-,17+,18+/m1/s1
InChIKeyLYXZLEASHBOASJ-DZVNLGKHSA-N
MW426.55 g/mol
LogP2.94
Rot. Bonds10

About (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 162405390) has the molecular formula C22H38N2O6 and a molecular weight of 426.55 g/mol. Its IUPAC name is (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID162405390
Molecular FormulaC22H38N2O6
Molecular Weight426.55 g/mol
Exact Mass426.27
IUPAC Name(2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC=CCC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C22H38N2O6/c1-7-9-10-14(3)11-15(8-2)18(23-21(29)30-22(4,5)6)19(26)24-13-16(25)12-17(24)20(27)28/h7,14-18,25H,1,8-13H2,2-6H3,(H,23,29)(H,27,28)/t14-,15-,16-,17+,18+/m1/s1
InChIKeyLYXZLEASHBOASJ-DZVNLGKHSA-N
XLogP2.94
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5R)-5-((1R,2S)-1-acetamido-2-hydroxyhexyl)-4-(prop-1-enyl)pyrrolidine-2-carboxylic acid
CID 9861574
(2R,4S,5R)-5-((1R,2R)-1-acetamido-2-hydroxyhexyl)-4-(prop-1-enyl)pyrrolidine-2-carboxylic acid
CID 44447482
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-carbamoyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 76314426
(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58798741
(1S,4R,6S,14R,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 86573888
(2S,6S,13aS,14aR,16aS,Z)-ethyl 6-(tert-butoxycarbonylamino)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylate
CID 57384485
(1R,2S)-Ethyl 1-((2S,4R)-1-((S)-2-((tert-butoxycarbonyl)amino)non-8-enoyl)-4-hydroxypyrrolidine-2-carboxamido)-2-vinylcyclopropanecarboxylate
CID 58798707
ethyl (1S,4R,6S,7E,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68789817
(2S,4R)-1-[(Z,2S)-9-[(1S,2R)-2-acetyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 57740036
ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59554110
2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopropane-1-carboxylic acid
CID 68284004
2-(2,2-difluorohex-5-enyl)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 68284005

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 162405390) is (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is C=CCC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is LYXZLEASHBOASJ-DZVNLGKHSA-N. The full InChI is InChI=1S/C22H38N2O6/c1-7-9-10-14(3)11-15(8-2)18(23-21(29)30-22(4,5)6)19(26)24-13-16(25)12-17(24)20(27)28/h7,14-18,25H,1,8-13H2,2-6H3,(H,23,29)(H,27,28)/t14-,15-,16-,17+,18+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 426.55 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162405390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).