methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate

C28H39N3O7 — CID 143018628

IUPACmethyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate
SMILESC=C=C1C[C@]1(/C=N/C(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H](CCCCCC=C)NC(=O)OC1CCCC1)C(=O)OC
InChIInChI=1S/C28H39N3O7/c1-4-6-7-8-9-14-22(30-27(36)38-21-12-10-11-13-21)25(34)31-17-20(32)15-23(31)24(33)29-18-28(26(35)37-3)16-19(28)5-2/h4,18,20-23,32H,1-2,6-17H2,3H3,(H,30,36)/b29-18+/t20-,22-,23-,28+/m0/s1
InChIKeyZHHDGOMRZHMGGI-NAYSGQNHSA-N
MW529.63 g/mol
LogP2.99
Rot. Bonds12

About methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate

methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate (PubChem CID 143018628) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate
PubChem CID143018628
Molecular FormulaC28H39N3O7
Molecular Weight529.63 g/mol
Exact Mass529.28
IUPAC Namemethyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate
SMILESC=C=C1C[C@]1(/C=N/C(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H](CCCCCC=C)NC(=O)OC1CCCC1)C(=O)OC
InChIInChI=1S/C28H39N3O7/c1-4-6-7-8-9-14-22(30-27(36)38-21-12-10-11-13-21)25(34)31-17-20(32)15-23(31)24(33)29-18-28(26(35)37-3)16-19(28)5-2/h4,18,20-23,32H,1-2,6-17H2,3H3,(H,30,36)/b29-18+/t20-,22-,23-,28+/m0/s1
InChIKeyZHHDGOMRZHMGGI-NAYSGQNHSA-N
XLogP2.99
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59818403
trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59818406
methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
CID 143056199
methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 157173678
CID 89217943
CID 89217943
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 59148043
[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 24829036
2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 89139130
methyl (1R)-2-ethenyl-1-[[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;methyl (1S,4R,7Z,14S,18S)-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 159303352
methyl 1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 66928828
cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate
CID 161399774
methyl 2-ethenyl-1-[2-[4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158882993

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate?
The IUPAC name of methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate (CID 143018628) is methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate is C=C=C1C[C@]1(/C=N/C(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H](CCCCCC=C)NC(=O)OC1CCCC1)C(=O)OC.
What is the InChIKey of methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate?
The InChIKey is ZHHDGOMRZHMGGI-NAYSGQNHSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-4-6-7-8-9-14-22(30-27(36)38-21-12-10-11-13-21)25(34)31-17-20(32)15-23(31)24(33)29-18-28(26(35)37-3)16-19(28)5-2/h4,18,20-23,32H,1-2,6-17H2,3H3,(H,30,36)/b29-18+/t20-,22-,23-,28+/m0/s1.
What are the key properties of methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate?
methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]iminomethyl]-2-ethenylidenecyclopropane-1-carboxylate is sourced from PubChem (CID 143018628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).