(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid

C23H38N6O5S — CID 138747747

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESC=C(C)C(C)(C)OC(=O)N[C@@H](CC(C)C)c1nc(C)c(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s1
InChIInChI=1S/C23H38N6O5S/c1-12(2)11-16(29-22(33)34-23(6,7)13(3)4)19-27-14(5)17(35-19)18(30)28-15(20(31)32)9-8-10-26-21(24)25/h12,15-16H,3,8-11H2,1-2,4-7H3,(H,28,30)(H,29,33)(H,31,32)(H4,24,25,26)/t15-,16-/m0/s1
InChIKeyLHNUXBUWHADREH-HOTGVXAUSA-N
MW510.66 g/mol
LogP2.86
Rot. Bonds13

About (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid (PubChem CID 138747747) has the molecular formula C23H38N6O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
PubChem CID138747747
Molecular FormulaC23H38N6O5S
Molecular Weight510.66 g/mol
Exact Mass510.26
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESC=C(C)C(C)(C)OC(=O)N[C@@H](CC(C)C)c1nc(C)c(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s1
InChIInChI=1S/C23H38N6O5S/c1-12(2)11-16(29-22(33)34-23(6,7)13(3)4)19-27-14(5)17(35-19)18(30)28-15(20(31)32)9-8-10-26-21(24)25/h12,15-16H,3,8-11H2,1-2,4-7H3,(H,28,30)(H,29,33)(H,31,32)(H4,24,25,26)/t15-,16-/m0/s1
InChIKeyLHNUXBUWHADREH-HOTGVXAUSA-N
XLogP2.86
TPSA182.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 52.86
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid (CID 138747747) is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid is C=C(C)C(C)(C)OC(=O)N[C@@H](CC(C)C)c1nc(C)c(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is LHNUXBUWHADREH-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H38N6O5S/c1-12(2)11-16(29-22(33)34-23(6,7)13(3)4)19-27-14(5)17(35-19)18(30)28-15(20(31)32)9-8-10-26-21(24)25/h12,15-16H,3,8-11H2,1-2,4-7H3,(H,28,30)(H,29,33)(H,31,32)(H4,24,25,26)/t15-,16-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 510.66 g/mol, XLogP of 2.86, 13 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)-1-(2,3-dimethylbut-3-en-2-yloxycarbonylamino)-3-methylbutyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 138747747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).