trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C24H41N3O6 — CID 70286138

IUPACtrans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESCCCCCCC[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C24H41N3O6/c1-6-7-8-9-10-12-17-15-24(17,21(30)32-5)26-20(29)18-13-11-14-27(18)19(28)16-25-22(31)33-23(2,3)4/h17-18H,6-16H2,1-5H3,(H,25,31)(H,26,29)/t17-,18+,24-/m1/s1
InChIKeyJEFLAKGDXQKILT-NXMSCROESA-N
MW467.61 g/mol
LogP2.91
Rot. Bonds11

About trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 70286138) has the molecular formula C24H41N3O6 and a molecular weight of 467.61 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
PubChem CID70286138
Molecular FormulaC24H41N3O6
Molecular Weight467.61 g/mol
Exact Mass467.30
IUPAC Nametrans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESCCCCCCC[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C24H41N3O6/c1-6-7-8-9-10-12-17-15-24(17,21(30)32-5)26-20(29)18-13-11-14-27(18)19(28)16-25-22(31)33-23(2,3)4/h17-18H,6-16H2,1-5H3,(H,25,31)(H,26,29)/t17-,18+,24-/m1/s1
InChIKeyJEFLAKGDXQKILT-NXMSCROESA-N
XLogP2.91
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 70286138) is trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is CCCCCCC[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is JEFLAKGDXQKILT-NXMSCROESA-N. The full InChI is InChI=1S/C24H41N3O6/c1-6-7-8-9-10-12-17-15-24(17,21(30)32-5)26-20(29)18-13-11-14-27(18)19(28)16-25-22(31)33-23(2,3)4/h17-18H,6-16H2,1-5H3,(H,25,31)(H,26,29)/t17-,18+,24-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 70286138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).