3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid

C22H25N7O6 — CID 59873390

IUPAC3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid
SMILESNC(N)=NCC[C@H]1NC(=O)N(CC(=O)NCC(NC(=O)c2ccc3ccccc3c2)C(=O)O)C1=O
InChIInChI=1S/C22H25N7O6/c23-21(24)25-8-7-15-19(32)29(22(35)28-15)11-17(30)26-10-16(20(33)34)27-18(31)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9,15-16H,7-8,10-11H2,(H,26,30)(H,27,31)(H,28,35)(H,33,34)(H4,23,24,25)/t15-,16?/m1/s1
InChIKeyKODAWWRWZOHLOB-AAFJCEBUSA-N
MW483.49 g/mol
LogP-1.28
Rot. Bonds10

About 3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid

3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid (PubChem CID 59873390) has the molecular formula C22H25N7O6 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid
PubChem CID59873390
Molecular FormulaC22H25N7O6
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid
SMILESNC(N)=NCC[C@H]1NC(=O)N(CC(=O)NCC(NC(=O)c2ccc3ccccc3c2)C(=O)O)C1=O
InChIInChI=1S/C22H25N7O6/c23-21(24)25-8-7-15-19(32)29(22(35)28-15)11-17(30)26-10-16(20(33)34)27-18(31)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9,15-16H,7-8,10-11H2,(H,26,30)(H,27,31)(H,28,35)(H,33,34)(H4,23,24,25)/t15-,16?/m1/s1
InChIKeyKODAWWRWZOHLOB-AAFJCEBUSA-N
XLogP-1.28
TPSA209.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid?
The IUPAC name of 3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid (CID 59873390) is 3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid is NC(N)=NCC[C@H]1NC(=O)N(CC(=O)NCC(NC(=O)c2ccc3ccccc3c2)C(=O)O)C1=O.
What is the InChIKey of 3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid?
The InChIKey is KODAWWRWZOHLOB-AAFJCEBUSA-N. The full InChI is InChI=1S/C22H25N7O6/c23-21(24)25-8-7-15-19(32)29(22(35)28-15)11-17(30)26-10-16(20(33)34)27-18(31)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9,15-16H,7-8,10-11H2,(H,26,30)(H,27,31)(H,28,35)(H,33,34)(H4,23,24,25)/t15-,16?/m1/s1.
What are the key properties of 3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid?
3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid has a molecular weight of 483.49 g/mol, XLogP of -1.28, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4R)-4-[2-(diaminomethylideneamino)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(naphthalene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 59873390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).