methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate

C22H35N5O6S2 — CID 126559878

IUPACmethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate
SMILESCCCC(=O)OCN(C(=O)[C@@H](N=[N+]=[N-])[C@@H](C)CC)[C@H](C[C@@H](OS)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C22H35N5O6S2/c1-7-9-18(28)32-12-27(21(29)19(25-26-23)14(5)8-2)16(13(3)4)10-17(33-34)20-24-15(11-35-20)22(30)31-6/h11,13-14,16-17,19,34H,7-10,12H2,1-6H3/t14-,16+,17+,19-/m0/s1
InChIKeyJREFKEJNVWMCMR-WFEDQXDTSA-N
MW529.69 g/mol
LogP5.10
Rot. Bonds15

About methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate (PubChem CID 126559878) has the molecular formula C22H35N5O6S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate
PubChem CID126559878
Molecular FormulaC22H35N5O6S2
Molecular Weight529.69 g/mol
Exact Mass529.20
IUPAC Namemethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate
SMILESCCCC(=O)OCN(C(=O)[C@@H](N=[N+]=[N-])[C@@H](C)CC)[C@H](C[C@@H](OS)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C22H35N5O6S2/c1-7-9-18(28)32-12-27(21(29)19(25-26-23)14(5)8-2)16(13(3)4)10-17(33-34)20-24-15(11-35-20)22(30)31-6/h11,13-14,16-17,19,34H,7-10,12H2,1-6H3/t14-,16+,17+,19-/m0/s1
InChIKeyJREFKEJNVWMCMR-WFEDQXDTSA-N
XLogP5.10
TPSA143.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate 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 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate;methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 157342583
methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]-(3-oxohexyl)amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 118667923
ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123476735
methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134493209
methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 73205247
ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123741675
methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 158477343
2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 158451914
2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 159466692
bis(benzyl 2-[(1R,3S,6S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate);benzyl 2-[(1R,3S,6S,7S)-6-azido-7-methyl-5-oxo-3-propan-2-yl-1-triethylsilyloxynonyl]-1,3-thiazole-4-carboxylate;benzyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;benzyl 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate;dibutyl(oxo)tin;methyl 2-[(1R,3S,6S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate;(2R)-1-methylpiperidine-2-carboxylic acid;phenylmethanol
CID 162226932
ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 156904089
2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid
CID 118303453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate (CID 126559878) is methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate is CCCC(=O)OCN(C(=O)[C@@H](N=[N+]=[N-])[C@@H](C)CC)[C@H](C[C@@H](OS)c1nc(C(=O)OC)cs1)C(C)C.
What is the InChIKey of methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JREFKEJNVWMCMR-WFEDQXDTSA-N. The full InChI is InChI=1S/C22H35N5O6S2/c1-7-9-18(28)32-12-27(21(29)19(25-26-23)14(5)8-2)16(13(3)4)10-17(33-34)20-24-15(11-35-20)22(30)31-6/h11,13-14,16-17,19,34H,7-10,12H2,1-6H3/t14-,16+,17+,19-/m0/s1.
What are the key properties of methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 529.69 g/mol, XLogP of 5.10, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 126559878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).