methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate

C28H47N3O7 — CID 143025046

IUPACmethyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate
SMILESC=CCCCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C28H47N3O7/c1-9-11-12-13-14-21(26(34)36-8)29-24(32)23-20(19(3)4)15-16-31(23)25(33)22(18-37-17-10-2)30-27(35)38-28(5,6)7/h9-10,19-23H,1-2,11-18H2,3-8H3,(H,29,32)(H,30,35)/t20-,21+,22+,23+/m1/s1
InChIKeyRNRDLDJVKFFUKU-LDVJMBRRSA-N
MW537.70 g/mol
LogP3.36
Rot. Bonds15

About methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate

methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate (PubChem CID 143025046) has the molecular formula C28H47N3O7 and a molecular weight of 537.70 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate
PubChem CID143025046
Molecular FormulaC28H47N3O7
Molecular Weight537.70 g/mol
Exact Mass537.34
IUPAC Namemethyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate
SMILESC=CCCCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C28H47N3O7/c1-9-11-12-13-14-21(26(34)36-8)29-24(32)23-20(19(3)4)15-16-31(23)25(33)22(18-37-17-10-2)30-27(35)38-28(5,6)7/h9-10,19-23H,1-2,11-18H2,3-8H3,(H,29,32)(H,30,35)/t20-,21+,22+,23+/m1/s1
InChIKeyRNRDLDJVKFFUKU-LDVJMBRRSA-N
XLogP3.36
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate with MolForge

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Related Compounds

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-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate
CID 159429631
methyl 6,6-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76581487
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxybutanoate
CID 175182678
methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163767067
methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate
CID 72538893
tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen
CID 143750390
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639
tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 163514664

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate?
The IUPAC name of methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate (CID 143025046) is methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate is C=CCCCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate?
The InChIKey is RNRDLDJVKFFUKU-LDVJMBRRSA-N. The full InChI is InChI=1S/C28H47N3O7/c1-9-11-12-13-14-21(26(34)36-8)29-24(32)23-20(19(3)4)15-16-31(23)25(33)22(18-37-17-10-2)30-27(35)38-28(5,6)7/h9-10,19-23H,1-2,11-18H2,3-8H3,(H,29,32)(H,30,35)/t20-,21+,22+,23+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate?
methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate has a molecular weight of 537.70 g/mol, XLogP of 3.36, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate is sourced from PubChem (CID 143025046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).