trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C24H37N3O7 — CID 46930541

IUPACtrans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C24H37N3O7/c1-6-14-12-24(14,21(31)33-5)26-19(29)17-11-15(28)13-27(17)20(30)18(23(2,3)4)25-22(32)34-16-9-7-8-10-16/h6,14-18,28H,1,7-13H2,2-5H3,(H,25,32)(H,26,29)/t14-,15+,17+,18-,24-/m1/s1
InChIKeyIQLOODPZEIKCHK-IURDVITISA-N
MW479.57 g/mol
LogP1.27
Rot. Bonds7

About trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 46930541) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
PubChem CID46930541
Molecular FormulaC24H37N3O7
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Nametrans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C24H37N3O7/c1-6-14-12-24(14,21(31)33-5)26-19(29)17-11-15(28)13-27(17)20(30)18(23(2,3)4)25-22(32)34-16-9-7-8-10-16/h6,14-18,28H,1,7-13H2,2-5H3,(H,25,32)(H,26,29)/t14-,15+,17+,18-,24-/m1/s1
InChIKeyIQLOODPZEIKCHK-IURDVITISA-N
XLogP1.27
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 46930541) is trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.
What is the InChIKey of trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is IQLOODPZEIKCHK-IURDVITISA-N. The full InChI is InChI=1S/C24H37N3O7/c1-6-14-12-24(14,21(31)33-5)26-19(29)17-11-15(28)13-27(17)20(30)18(23(2,3)4)25-22(32)34-16-9-7-8-10-16/h6,14-18,28H,1,7-13H2,2-5H3,(H,25,32)(H,26,29)/t14-,15+,17+,18-,24-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 479.57 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 46930541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).