(3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide

C21H31N3O5 — CID 143478481

IUPAC(3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide
SMILESO=C(NCCOc1ccccc1)C(O)[C@@H](O)C(=O)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C21H31N3O5/c25-18(20(27)22-10-14-29-17-8-2-1-3-9-17)19(26)21(28)24-13-6-7-16(24)15-23-11-4-5-12-23/h1-3,8-9,16,18-19,25-26H,4-7,10-15H2,(H,22,27)/t16-,18?,19+/m0/s1
InChIKeyHVDHGMDIHPAHIT-DDPXNHEPSA-N
MW405.50 g/mol
LogP-0.01
Rot. Bonds9

About (3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide

(3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide (PubChem CID 143478481) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is (3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide
PubChem CID143478481
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name(3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide
SMILESO=C(NCCOc1ccccc1)C(O)[C@@H](O)C(=O)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C21H31N3O5/c25-18(20(27)22-10-14-29-17-8-2-1-3-9-17)19(26)21(28)24-13-6-7-16(24)15-23-11-4-5-12-23/h1-3,8-9,16,18-19,25-26H,4-7,10-15H2,(H,22,27)/t16-,18?,19+/m0/s1
InChIKeyHVDHGMDIHPAHIT-DDPXNHEPSA-N
XLogP-0.01
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide 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

[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
2-(2-phenoxyethoxy)-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94820338
[4-[3-(cyclopentylamino)propoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640628
2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate
CID 150165105
(2R)-N-(2-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95045652
2-methyl-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 58333477
(2S)-2-[2-(2-methylimidazol-1-yl)ethyl]-N-(2-phenoxyethyl)piperidine-1-carboxamide
CID 126448080
N-(2-phenoxyethyl)cyclopentanecarboxamide
CID 30349598
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
2-[2-(hydroxymethyl)piperidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 60685168
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809
ethane;2-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 143767685

Frequently Asked Questions

What is the IUPAC name of (3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide?
The IUPAC name of (3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide (CID 143478481) is (3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide.
What is the SMILES notation for (3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide?
The canonical SMILES for (3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide is O=C(NCCOc1ccccc1)C(O)[C@@H](O)C(=O)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of (3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide?
The InChIKey is HVDHGMDIHPAHIT-DDPXNHEPSA-N. The full InChI is InChI=1S/C21H31N3O5/c25-18(20(27)22-10-14-29-17-8-2-1-3-9-17)19(26)21(28)24-13-6-7-16(24)15-23-11-4-5-12-23/h1-3,8-9,16,18-19,25-26H,4-7,10-15H2,(H,22,27)/t16-,18?,19+/m0/s1.
What are the key properties of (3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide?
(3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide has a molecular weight of 405.50 g/mol, XLogP of -0.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 143478481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).