(2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C22H30N6O5 — CID 71566652

IUPAC(2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C22H30N6O5/c1-3-13(2)17(28-18(29)14-8-5-4-6-9-14)20-27-16(12-33-20)19(30)26-15(21(31)32)10-7-11-25-22(23)24/h4-6,8-9,12-13,15,17H,3,7,10-11H2,1-2H3,(H,26,30)(H,28,29)(H,31,32)(H4,23,24,25)/t13-,15-,17-/m0/s1
InChIKeySQROLYHEFVJVLY-QRTARXTBSA-N
MW458.52 g/mol
LogP1.43
Rot. Bonds12

About (2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 71566652) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is (2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID71566652
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Name(2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
InChIInChI=1S/C22H30N6O5/c1-3-13(2)17(28-18(29)14-8-5-4-6-9-14)20-27-16(12-33-20)19(30)26-15(21(31)32)10-7-11-25-22(23)24/h4-6,8-9,12-13,15,17H,3,7,10-11H2,1-2H3,(H,26,30)(H,28,29)(H,31,32)(H4,23,24,25)/t13-,15-,17-/m0/s1
InChIKeySQROLYHEFVJVLY-QRTARXTBSA-N
XLogP1.43
TPSA185.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.43
H-Bond Donors ≤ 55
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 (2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 71566652) is (2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccccc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1.
What is the InChIKey of (2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is SQROLYHEFVJVLY-QRTARXTBSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-3-13(2)17(28-18(29)14-8-5-4-6-9-14)20-27-16(12-33-20)19(30)26-15(21(31)32)10-7-11-25-22(23)24/h4-6,8-9,12-13,15,17H,3,7,10-11H2,1-2H3,(H,26,30)(H,28,29)(H,31,32)(H4,23,24,25)/t13-,15-,17-/m0/s1.
What are the key properties of (2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 458.52 g/mol, XLogP of 1.43, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1S,2S)-1-benzamido-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 71566652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).