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

C23H39N3O6 — CID 70288119

IUPACtrans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCCCCCCC[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H39N3O6/c1-5-6-7-8-9-11-16-14-23(16,20(29)30)25-19(28)17-12-10-13-26(17)18(27)15-24-21(31)32-22(2,3)4/h16-17H,5-15H2,1-4H3,(H,24,31)(H,25,28)(H,29,30)/t16-,17+,23-/m1/s1
InChIKeyLVKYEDDBPQPNTF-SAHWJRBASA-N
MW453.58 g/mol
LogP2.82
Rot. Bonds11

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

trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 70288119) has the molecular formula C23H39N3O6 and a molecular weight of 453.58 g/mol. Its IUPAC name is trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID70288119
Molecular FormulaC23H39N3O6
Molecular Weight453.58 g/mol
Exact Mass453.28
IUPAC Nametrans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCCCCCCC[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H39N3O6/c1-5-6-7-8-9-11-16-14-23(16,20(29)30)25-19(28)17-12-10-13-26(17)18(27)15-24-21(31)32-22(2,3)4/h16-17H,5-15H2,1-4H3,(H,24,31)(H,25,28)(H,29,30)/t16-,17+,23-/m1/s1
InChIKeyLVKYEDDBPQPNTF-SAHWJRBASA-N
XLogP2.82
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 70288119) is trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CCCCCCC[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is LVKYEDDBPQPNTF-SAHWJRBASA-N. The full InChI is InChI=1S/C23H39N3O6/c1-5-6-7-8-9-11-16-14-23(16,20(29)30)25-19(28)17-12-10-13-26(17)18(27)15-24-21(31)32-22(2,3)4/h16-17H,5-15H2,1-4H3,(H,24,31)(H,25,28)(H,29,30)/t16-,17+,23-/m1/s1.
What are the key properties of trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 453.58 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-heptyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70288119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).