ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate

C22H34N2O5 — CID 101381322

IUPACethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@]1(C(=O)OCC)C[C@@H](C=C)C[C@H]1C=C
InChIInChI=1S/C22H34N2O5/c1-8-12-17(23-20(27)29-21(5,6)7)18(25)24-22(19(26)28-11-4)14-15(9-2)13-16(22)10-3/h8-10,15-17H,1-3,11-14H2,4-7H3,(H,23,27)(H,24,25)/t15-,16+,17+,22-/m0/s1
InChIKeyOHJOQZQUNFCHFA-FSBGXSNOSA-N
MW406.52 g/mol
LogP3.27
Rot. Bonds9

About ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate

ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate (PubChem CID 101381322) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate
PubChem CID101381322
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nameethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@]1(C(=O)OCC)C[C@@H](C=C)C[C@H]1C=C
InChIInChI=1S/C22H34N2O5/c1-8-12-17(23-20(27)29-21(5,6)7)18(25)24-22(19(26)28-11-4)14-15(9-2)13-16(22)10-3/h8-10,15-17H,1-3,11-14H2,4-7H3,(H,23,27)(H,24,25)/t15-,16+,17+,22-/m0/s1
InChIKeyOHJOQZQUNFCHFA-FSBGXSNOSA-N
XLogP3.27
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712869
tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 66871266
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59205463
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
CID 159128312
CID 159128312
trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59386563
trans-ethyl (1R,2S)-1-[[(2S)-1-[(2S)-4-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 91161537
trans-ethyl (1R,2S)-1-[[(2S,4R,5S)-5-butyl-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 70263108
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59205464

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate (CID 101381322) is ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate is C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@]1(C(=O)OCC)C[C@@H](C=C)C[C@H]1C=C.
What is the InChIKey of ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate?
The InChIKey is OHJOQZQUNFCHFA-FSBGXSNOSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-8-12-17(23-20(27)29-21(5,6)7)18(25)24-22(19(26)28-11-4)14-15(9-2)13-16(22)10-3/h8-10,15-17H,1-3,11-14H2,4-7H3,(H,23,27)(H,24,25)/t15-,16+,17+,22-/m0/s1.
What are the key properties of ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate?
ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4S)-2,4-bis(ethenyl)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 101381322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).