2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide

C22H37N7O4 — CID 174793872

IUPAC2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide
SMILESCCCCCc1cc([N+](=O)[O-])ccc1N(C(=O)C(N)CCCN=C(N)N)C(=O)C(N)C(C)C
InChIInChI=1S/C22H37N7O4/c1-4-5-6-8-15-13-16(29(32)33)10-11-18(15)28(21(31)19(24)14(2)3)20(30)17(23)9-7-12-27-22(25)26/h10-11,13-14,17,19H,4-9,12,23-24H2,1-3H3,(H4,25,26,27)
InChIKeyBOGLHHDLYAZWQC-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.55
Rot. Bonds13

About 2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide

2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide (PubChem CID 174793872) has the molecular formula C22H37N7O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide.

Molecular Properties

Compound Name2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide
PubChem CID174793872
Molecular FormulaC22H37N7O4
Molecular Weight463.58 g/mol
Exact Mass463.29
IUPAC Name2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide
SMILESCCCCCc1cc([N+](=O)[O-])ccc1N(C(=O)C(N)CCCN=C(N)N)C(=O)C(N)C(C)C
InChIInChI=1S/C22H37N7O4/c1-4-5-6-8-15-13-16(29(32)33)10-11-18(15)28(21(31)19(24)14(2)3)20(30)17(23)9-7-12-27-22(25)26/h10-11,13-14,17,19H,4-9,12,23-24H2,1-3H3,(H4,25,26,27)
InChIKeyBOGLHHDLYAZWQC-UHFFFAOYSA-N
XLogP1.55
TPSA196.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide?
The IUPAC name of 2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide (CID 174793872) is 2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide.
What is the SMILES notation for 2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide?
The canonical SMILES for 2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide is CCCCCc1cc([N+](=O)[O-])ccc1N(C(=O)C(N)CCCN=C(N)N)C(=O)C(N)C(C)C.
What is the InChIKey of 2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide?
The InChIKey is BOGLHHDLYAZWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O4/c1-4-5-6-8-15-13-16(29(32)33)10-11-18(15)28(21(31)19(24)14(2)3)20(30)17(23)9-7-12-27-22(25)26/h10-11,13-14,17,19H,4-9,12,23-24H2,1-3H3,(H4,25,26,27).
What are the key properties of 2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide?
2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide has a molecular weight of 463.58 g/mol, XLogP of 1.55, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide is sourced from PubChem (CID 174793872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).