2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride

C25H34ClN5O3 — CID 22863519

IUPAC2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCl.NC(=O)C[C@@H]1C[C@@H](COc2ccc(CCN=C(N)N)cc2)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C25H33N5O3.ClH/c26-23(31)16-20-15-21(30(24(20)32)14-4-7-18-5-2-1-3-6-18)17-33-22-10-8-19(9-11-22)12-13-29-25(27)28;/h1-3,5-6,8-11,20-21H,4,7,12-17H2,(H2,26,31)(H4,27,28,29);1H/t20-,21-;/m0./s1
InChIKeyBLYWVQDZDVNIQQ-GUTACTQSSA-N
MW488.03 g/mol
LogP2.03
Rot. Bonds12

About 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride

2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride (PubChem CID 22863519) has the molecular formula C25H34ClN5O3 and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride
PubChem CID22863519
Molecular FormulaC25H34ClN5O3
Molecular Weight488.03 g/mol
Exact Mass487.24
IUPAC Name2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCl.NC(=O)C[C@@H]1C[C@@H](COc2ccc(CCN=C(N)N)cc2)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C25H33N5O3.ClH/c26-23(31)16-20-15-21(30(24(20)32)14-4-7-18-5-2-1-3-6-18)17-33-22-10-8-19(9-11-22)12-13-29-25(27)28;/h1-3,5-6,8-11,20-21H,4,7,12-17H2,(H2,26,31)(H4,27,28,29);1H/t20-,21-;/m0./s1
InChIKeyBLYWVQDZDVNIQQ-GUTACTQSSA-N
XLogP2.03
TPSA137.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride?
The IUPAC name of 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride (CID 22863519) is 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride is Cl.NC(=O)C[C@@H]1C[C@@H](COc2ccc(CCN=C(N)N)cc2)N(CCCc2ccccc2)C1=O.
What is the InChIKey of 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride?
The InChIKey is BLYWVQDZDVNIQQ-GUTACTQSSA-N. The full InChI is InChI=1S/C25H33N5O3.ClH/c26-23(31)16-20-15-21(30(24(20)32)14-4-7-18-5-2-1-3-6-18)17-33-22-10-8-19(9-11-22)12-13-29-25(27)28;/h1-3,5-6,8-11,20-21H,4,7,12-17H2,(H2,26,31)(H4,27,28,29);1H/t20-,21-;/m0./s1.
What are the key properties of 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride?
2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride has a molecular weight of 488.03 g/mol, XLogP of 2.03, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 22863519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).