(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

C30H35FN8O3 — CID 25131478

IUPAC(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C/C=N/N=C(N)N)C1=O
InChIInChI=1S/C30H35FN8O3/c1-35-27(40)26(18-20-6-9-21-4-2-3-5-22(21)16-20)39-15-14-38(25(29(39)42)12-13-36-37-30(33)34)28(41)24(32)17-19-7-10-23(31)11-8-19/h2-11,13,16,24-26H,12,14-15,17-18,32H2,1H3,(H,35,40)(H4,33,34,37)/b36-13+/t24-,25+,26+/m1/s1
InChIKeyDBDVRJVEKWLHPY-AXIZJSBMSA-N
MW574.66 g/mol
LogP0.89
Rot. Bonds10

About (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (PubChem CID 25131478) has the molecular formula C30H35FN8O3 and a molecular weight of 574.66 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
PubChem CID25131478
Molecular FormulaC30H35FN8O3
Molecular Weight574.66 g/mol
Exact Mass574.28
IUPAC Name(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C/C=N/N=C(N)N)C1=O
InChIInChI=1S/C30H35FN8O3/c1-35-27(40)26(18-20-6-9-21-4-2-3-5-22(21)16-20)39-15-14-38(25(29(39)42)12-13-36-37-30(33)34)28(41)24(32)17-19-7-10-23(31)11-8-19/h2-11,13,16,24-26H,12,14-15,17-18,32H2,1H3,(H,35,40)(H4,33,34,37)/b36-13+/t24-,25+,26+/m1/s1
InChIKeyDBDVRJVEKWLHPY-AXIZJSBMSA-N
XLogP0.89
TPSA172.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (CID 25131478) is (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide is CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C/C=N/N=C(N)N)C1=O.
What is the InChIKey of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The InChIKey is DBDVRJVEKWLHPY-AXIZJSBMSA-N. The full InChI is InChI=1S/C30H35FN8O3/c1-35-27(40)26(18-20-6-9-21-4-2-3-5-22(21)16-20)39-15-14-38(25(29(39)42)12-13-36-37-30(33)34)28(41)24(32)17-19-7-10-23(31)11-8-19/h2-11,13,16,24-26H,12,14-15,17-18,32H2,1H3,(H,35,40)(H4,33,34,37)/b36-13+/t24-,25+,26+/m1/s1.
What are the key properties of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide has a molecular weight of 574.66 g/mol, XLogP of 0.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 25131478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).