CID 173297527

C25H25N3NaO4 — CID 173297527

IUPAC—
SMILESCN1[C@H](C(=O)O)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12.[Na]
InChIInChI=1S/C25H25N3O4.Na/c1-28-21(22(28)25(31)32)24(30)27-20(14-16-8-3-2-4-9-16)23(29)26-15-18-12-7-11-17-10-5-6-13-19(17)18;/h2-13,20-22H,14-15H2,1H3,(H,26,29)(H,27,30)(H,31,32);/t20-,21-,22-,28?;/m0./s1
InChIKeyXVAGUCNDIDBGSP-KNXIGAKDSA-N
MW454.48 g/mol
LogP1.57
Rot. Bonds8

About CID 173297527

CID 173297527 (PubChem CID 173297527) has the molecular formula C25H25N3NaO4 and a molecular weight of 454.48 g/mol.

Molecular Properties

Compound NameCID 173297527
PubChem CID173297527
Molecular FormulaC25H25N3NaO4
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name—
SMILESCN1[C@H](C(=O)O)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12.[Na]
InChIInChI=1S/C25H25N3O4.Na/c1-28-21(22(28)25(31)32)24(30)27-20(14-16-8-3-2-4-9-16)23(29)26-15-18-12-7-11-17-10-5-6-13-19(17)18;/h2-13,20-22H,14-15H2,1H3,(H,26,29)(H,27,30)(H,31,32);/t20-,21-,22-,28?;/m0./s1
InChIKeyXVAGUCNDIDBGSP-KNXIGAKDSA-N
XLogP1.57
TPSA98.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)-N-(naphthalen-1-ylmethyl)propanamide
CID 144886404
sodium;(2S,3S)-1-benzyl-3-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
CID 173251558
tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 123454328
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
N-benzyl-2-[(1-methylindazol-3-yl)carbamoylamino]-3-phenylpropanamide
CID 154868633
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide
CID 129094488
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
4-amino-2-hydroxy-N-(naphthalen-1-ylmethyl)butanamide
CID 83319512
2-methyl-3-(methylamino)-N-(naphthalen-1-ylmethyl)propanamide;hydrochloride
CID 119709567
(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 162648106
N-(3,3-diphenylpropyl)-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
CID 42696967
(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
CID 22876897

Frequently Asked Questions

What is the IUPAC name of CID 173297527?
The IUPAC name of CID 173297527 (CID 173297527) is not available.
What is the SMILES notation for CID 173297527?
The canonical SMILES for CID 173297527 is CN1[C@H](C(=O)O)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12.[Na].
What is the InChIKey of CID 173297527?
The InChIKey is XVAGUCNDIDBGSP-KNXIGAKDSA-N. The full InChI is InChI=1S/C25H25N3O4.Na/c1-28-21(22(28)25(31)32)24(30)27-20(14-16-8-3-2-4-9-16)23(29)26-15-18-12-7-11-17-10-5-6-13-19(17)18;/h2-13,20-22H,14-15H2,1H3,(H,26,29)(H,27,30)(H,31,32);/t20-,21-,22-,28?;/m0./s1.
What are the key properties of CID 173297527?
CID 173297527 has a molecular weight of 454.48 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173297527 is sourced from PubChem (CID 173297527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).