5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid

C25H33N7O5 — CID 123600147

IUPAC5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCc1oc(C(CC(C)C)NC(=O)c2cc3ccccc3[nH]2)nc1C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C25H33N7O5/c1-13(2)11-19(31-21(33)18-12-15-7-4-5-8-16(15)29-18)23-32-20(14(3)37-23)22(34)30-17(24(35)36)9-6-10-28-25(26)27/h4-5,7-8,12-13,17,19,29H,6,9-11H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)(H4,26,27,28)
InChIKeyPVHBCCGSLVADLH-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.22
Rot. Bonds12

About 5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid (PubChem CID 123600147) has the molecular formula C25H33N7O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
PubChem CID123600147
Molecular FormulaC25H33N7O5
Molecular Weight511.58 g/mol
Exact Mass511.25
IUPAC Name5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCc1oc(C(CC(C)C)NC(=O)c2cc3ccccc3[nH]2)nc1C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C25H33N7O5/c1-13(2)11-19(31-21(33)18-12-15-7-4-5-8-16(15)29-18)23-32-20(14(3)37-23)22(34)30-17(24(35)36)9-6-10-28-25(26)27/h4-5,7-8,12-13,17,19,29H,6,9-11H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)(H4,26,27,28)
InChIKeyPVHBCCGSLVADLH-UHFFFAOYSA-N
XLogP2.22
TPSA201.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid (CID 123600147) is 5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid is Cc1oc(C(CC(C)C)NC(=O)c2cc3ccccc3[nH]2)nc1C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is PVHBCCGSLVADLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O5/c1-13(2)11-19(31-21(33)18-12-15-7-4-5-8-16(15)29-18)23-32-20(14(3)37-23)22(34)30-17(24(35)36)9-6-10-28-25(26)27/h4-5,7-8,12-13,17,19,29H,6,9-11H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)(H4,26,27,28).
What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 511.58 g/mol, XLogP of 2.22, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 123600147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).