(2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

C30H42N4O7 — CID 130182117

IUPAC(2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2nc(CCCCC[C@@H]3C[C@H]3OC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)O)C(C)(C)C)c(OC)nc2c1
InChIInChI=1S/C30H42N4O7/c1-30(2,3)25(27(35)34-15-9-12-23(34)28(36)37)33-29(38)41-24-16-18(24)10-7-6-8-11-21-26(40-5)32-22-17-19(39-4)13-14-20(22)31-21/h13-14,17-18,23-25H,6-12,15-16H2,1-5H3,(H,33,38)(H,36,37)/t18-,23+,24-,25-/m1/s1
InChIKeyIJKNNHSMEUJDES-XUVDGOIQSA-N
MW570.69 g/mol
LogP4.35
Rot. Bonds12

About (2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 130182117) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID130182117
Molecular FormulaC30H42N4O7
Molecular Weight570.69 g/mol
Exact Mass570.31
IUPAC Name(2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2nc(CCCCC[C@@H]3C[C@H]3OC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)O)C(C)(C)C)c(OC)nc2c1
InChIInChI=1S/C30H42N4O7/c1-30(2,3)25(27(35)34-15-9-12-23(34)28(36)37)33-29(38)41-24-16-18(24)10-7-6-8-11-21-26(40-5)32-22-17-19(39-4)13-14-20(22)31-21/h13-14,17-18,23-25H,6-12,15-16H2,1-5H3,(H,33,38)(H,36,37)/t18-,23+,24-,25-/m1/s1
InChIKeyIJKNNHSMEUJDES-XUVDGOIQSA-N
XLogP4.35
TPSA140.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]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)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (CID 130182117) is (2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is COc1ccc2nc(CCCCC[C@@H]3C[C@H]3OC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)O)C(C)(C)C)c(OC)nc2c1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IJKNNHSMEUJDES-XUVDGOIQSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-30(2,3)25(27(35)34-15-9-12-23(34)28(36)37)33-29(38)41-24-16-18(24)10-7-6-8-11-21-26(40-5)32-22-17-19(39-4)13-14-20(22)31-21/h13-14,17-18,23-25H,6-12,15-16H2,1-5H3,(H,33,38)(H,36,37)/t18-,23+,24-,25-/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 570.69 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130182117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).