trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C23H35N3O5 — CID 163843954

IUPACtrans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCCC)NC(=O)C1CC1)C(=O)O
InChIInChI=1S/C23H35N3O5/c1-3-5-6-7-9-17(24-19(27)15-11-12-15)21(29)26-13-8-10-18(26)20(28)25-23(22(30)31)14-16(23)4-2/h4,15-18H,2-3,5-14H2,1H3,(H,24,27)(H,25,28)(H,30,31)/t16-,17+,18+,23-/m1/s1
InChIKeyOOLZEQKFCFBLLF-SCYDXJQRSA-N
MW433.55 g/mol
LogP1.99
Rot. Bonds12

About trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 163843954) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID163843954
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Nametrans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCCC)NC(=O)C1CC1)C(=O)O
InChIInChI=1S/C23H35N3O5/c1-3-5-6-7-9-17(24-19(27)15-11-12-15)21(29)26-13-8-10-18(26)20(28)25-23(22(30)31)14-16(23)4-2/h4,15-18H,2-3,5-14H2,1H3,(H,24,27)(H,25,28)(H,30,31)/t16-,17+,18+,23-/m1/s1
InChIKeyOOLZEQKFCFBLLF-SCYDXJQRSA-N
XLogP1.99
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 89152771
trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 143668659
(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70285068
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70281996
(1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70282084
trans-ethyl (1R,2S)-1-[[(2S)-1-[(2S)-4-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 91161537
(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70317673
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide
CID 71738071
(1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70320945
(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 102375699
trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 70338905

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 163843954) is trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCCC)NC(=O)C1CC1)C(=O)O.
What is the InChIKey of trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is OOLZEQKFCFBLLF-SCYDXJQRSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-3-5-6-7-9-17(24-19(27)15-11-12-15)21(29)26-13-8-10-18(26)20(28)25-23(22(30)31)14-16(23)4-2/h4,15-18H,2-3,5-14H2,1H3,(H,24,27)(H,25,28)(H,30,31)/t16-,17+,18+,23-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 433.55 g/mol, XLogP of 1.99, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 163843954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).