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

C21H36N6O6 — CID 127034744

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCc1oc([C@H](CC(C)C)NC(=O)OC(C)(C)C)nc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C21H36N6O6/c1-11(2)10-14(26-20(31)33-21(4,5)6)17-27-15(12(3)32-17)16(28)25-13(18(29)30)8-7-9-24-19(22)23/h11,13-14H,7-10H2,1-6H3,(H,25,28)(H,26,31)(H,29,30)(H4,22,23,24)/t13-,14-/m0/s1
InChIKeySJUFPNHVHQPVSM-KBPBESRZSA-N
MW468.56 g/mol
LogP1.83
Rot. Bonds11

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

(2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (PubChem CID 127034744) has the molecular formula C21H36N6O6 and a molecular weight of 468.56 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
PubChem CID127034744
Molecular FormulaC21H36N6O6
Molecular Weight468.56 g/mol
Exact Mass468.27
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESCc1oc([C@H](CC(C)C)NC(=O)OC(C)(C)C)nc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C21H36N6O6/c1-11(2)10-14(26-20(31)33-21(4,5)6)17-27-15(12(3)32-17)16(28)25-13(18(29)30)8-7-9-24-19(22)23/h11,13-14H,7-10H2,1-6H3,(H,25,28)(H,26,31)(H,29,30)(H4,22,23,24)/t13-,14-/m0/s1
InChIKeySJUFPNHVHQPVSM-KBPBESRZSA-N
XLogP1.83
TPSA195.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 51.83
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-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (CID 127034744) is (2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is Cc1oc([C@H](CC(C)C)NC(=O)OC(C)(C)C)nc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is SJUFPNHVHQPVSM-KBPBESRZSA-N. The full InChI is InChI=1S/C21H36N6O6/c1-11(2)10-14(26-20(31)33-21(4,5)6)17-27-15(12(3)32-17)16(28)25-13(18(29)30)8-7-9-24-19(22)23/h11,13-14H,7-10H2,1-6H3,(H,25,28)(H,26,31)(H,29,30)(H4,22,23,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 468.56 g/mol, XLogP of 1.83, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 127034744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).