(2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid

C24H31N7O3 — CID 136626186

IUPAC(2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@@H]1C[C@H](N2CCC(C3CC3)[C@@]2(NC(C)=O)C(=O)O)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C24H31N7O3/c1-3-14-10-16(30-9-7-18(15-4-5-15)24(30,23(33)34)27-13(2)32)11-17(14)22-29-28-20-12-26-21-19(31(20)22)6-8-25-21/h6,8,12,14-18,25H,3-5,7,9-11H2,1-2H3,(H,27,32)(H,33,34)/t14-,16+,17+,18?,24+/m1/s1
InChIKeyIDFSFZDJQRGOMT-HISRXJFISA-N
MW465.56 g/mol
LogP2.53
Rot. Bonds6

About (2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid

(2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid (PubChem CID 136626186) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is (2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid
PubChem CID136626186
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name(2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@@H]1C[C@H](N2CCC(C3CC3)[C@@]2(NC(C)=O)C(=O)O)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C24H31N7O3/c1-3-14-10-16(30-9-7-18(15-4-5-15)24(30,23(33)34)27-13(2)32)11-17(14)22-29-28-20-12-26-21-19(31(20)22)6-8-25-21/h6,8,12,14-18,25H,3-5,7,9-11H2,1-2H3,(H,27,32)(H,33,34)/t14-,16+,17+,18?,24+/m1/s1
InChIKeyIDFSFZDJQRGOMT-HISRXJFISA-N
XLogP2.53
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid (CID 136626186) is (2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid is CC[C@@H]1C[C@H](N2CCC(C3CC3)[C@@]2(NC(C)=O)C(=O)O)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of (2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IDFSFZDJQRGOMT-HISRXJFISA-N. The full InChI is InChI=1S/C24H31N7O3/c1-3-14-10-16(30-9-7-18(15-4-5-15)24(30,23(33)34)27-13(2)32)11-17(14)22-29-28-20-12-26-21-19(31(20)22)6-8-25-21/h6,8,12,14-18,25H,3-5,7,9-11H2,1-2H3,(H,27,32)(H,33,34)/t14-,16+,17+,18?,24+/m1/s1.
What are the key properties of (2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid?
(2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid has a molecular weight of 465.56 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 136626186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).