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

C21H36N6O5S — CID 71768013

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCc1nc([C@H](CC(C)C)NC(=O)OC(C)(C)C)sc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C21H36N6O5S/c1-11(2)10-14(27-20(31)32-21(4,5)6)17-25-12(3)15(33-17)16(28)26-13(18(29)30)8-7-9-24-19(22)23/h11,13-14H,7-10H2,1-6H3,(H,26,28)(H,27,31)(H,29,30)(H4,22,23,24)/t13-,14-/m0/s1
InChIKeyQQJGLCLQLWYIBT-KBPBESRZSA-N
MW484.62 g/mol
LogP2.30
Rot. Bonds11

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

(2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid (PubChem CID 71768013) has the molecular formula C21H36N6O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
PubChem CID71768013
Molecular FormulaC21H36N6O5S
Molecular Weight484.62 g/mol
Exact Mass484.25
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCc1nc([C@H](CC(C)C)NC(=O)OC(C)(C)C)sc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C21H36N6O5S/c1-11(2)10-14(27-20(31)32-21(4,5)6)17-25-12(3)15(33-17)16(28)26-13(18(29)30)8-7-9-24-19(22)23/h11,13-14H,7-10H2,1-6H3,(H,26,28)(H,27,31)(H,29,30)(H4,22,23,24)/t13-,14-/m0/s1
InChIKeyQQJGLCLQLWYIBT-KBPBESRZSA-N
XLogP2.30
TPSA182.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.30
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carbonyl]amino]pentanoate
CID 11303690
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 117634980
5-(Diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 124030703
(2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 126658553
(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
[(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium
CID 140656424
tert-butyl (2S)-3-methyl-2-[[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]butanoate
CID 25209009
(2S,3R)-2-(2,4-dimethylthiazole-5-carboxamido)-3-methylpentanoic acid
CID 29131629
(S)-2-(2,4-dimethylthiazole-5-carboxamido)-4-methylpentanoic acid
CID 29135203
(R)-2-(2,4-dimethylthiazole-5-carboxamido)-5-ureidopentanoic acid
CID 39341359
N-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]leucine
CID 43091777
N-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]isoleucine
CID 43240031

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid (CID 71768013) is (2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid is Cc1nc([C@H](CC(C)C)NC(=O)OC(C)(C)C)sc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is QQJGLCLQLWYIBT-KBPBESRZSA-N. The full InChI is InChI=1S/C21H36N6O5S/c1-11(2)10-14(27-20(31)32-21(4,5)6)17-25-12(3)15(33-17)16(28)26-13(18(29)30)8-7-9-24-19(22)23/h11,13-14H,7-10H2,1-6H3,(H,26,28)(H,27,31)(H,29,30)(H4,22,23,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 484.62 g/mol, XLogP of 2.30, 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-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 71768013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).