(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

C28H34N6O6 — CID 71565582

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1Oc1ccccc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C28H34N6O6/c1-3-17(2)23(34-24(35)19-12-7-8-14-22(19)40-18-10-5-4-6-11-18)26-33-21(16-39-26)25(36)32-20(27(37)38)13-9-15-31-28(29)30/h4-8,10-12,14,16-17,20,23H,3,9,13,15H2,1-2H3,(H,32,36)(H,34,35)(H,37,38)(H4,29,30,31)/t17-,20-,23-/m0/s1
InChIKeyMUPODANUVUXOHP-NYDSKATKSA-N
MW550.62 g/mol
LogP3.22
Rot. Bonds14

About (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (PubChem CID 71565582) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
PubChem CID71565582
Molecular FormulaC28H34N6O6
Molecular Weight550.62 g/mol
Exact Mass550.25
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1Oc1ccccc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C28H34N6O6/c1-3-17(2)23(34-24(35)19-12-7-8-14-22(19)40-18-10-5-4-6-11-18)26-33-21(16-39-26)25(36)32-20(27(37)38)13-9-15-31-28(29)30/h4-8,10-12,14,16-17,20,23H,3,9,13,15H2,1-2H3,(H,32,36)(H,34,35)(H,37,38)(H4,29,30,31)/t17-,20-,23-/m0/s1
InChIKeyMUPODANUVUXOHP-NYDSKATKSA-N
XLogP3.22
TPSA195.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.22
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (CID 71565582) is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccccc1Oc1ccccc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is MUPODANUVUXOHP-NYDSKATKSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-3-17(2)23(34-24(35)19-12-7-8-14-22(19)40-18-10-5-4-6-11-18)26-33-21(16-39-26)25(36)32-20(27(37)38)13-9-15-31-28(29)30/h4-8,10-12,14,16-17,20,23H,3,9,13,15H2,1-2H3,(H,32,36)(H,34,35)(H,37,38)(H4,29,30,31)/t17-,20-,23-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 550.62 g/mol, XLogP of 3.22, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 71565582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).