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

C41H66N10O8S2 — CID 157342583

About 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

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 (PubChem CID 157342583) has the molecular formula C41H66N10O8S2 and a molecular weight of 891.17 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157342583
• Molecular Formula: C41H66N10O8S2
• Molecular Weight: 891.17 g/mol
• Exact Mass: 890.45
• IUPAC Name: 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
• SMILES: CCCC(=O)OCN(C(=O)C(N=[N+]=[N-])[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.CC[C@H](C)C(N=[N+]=[N-])C(=O)N[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C23H37N5O5S.C18H29N5O3S/c1-8-10-19(29)33-13-28(22(30)20(26-27-24)15(5)9-2)18(14(3)4)11-16(6)21-25-17(12-34-21)23(31)32-7;1-7-11(4)15(22-23-19)16(24)20-13(10(2)3)8-12(5)17-21-14(9-27-17)18(25)26-6/h12,14-16,18,20H,8-11,13H2,1-7H3;9-13,15H,7-8H2,1-6H3,(H,20,24)/t15-,16+,18+,20?;11-,12+,13+,15?/m00/s1
• InChIKey: BGONVQFKUBZMSQ-IFWAWWLRSA-N
• XLogP: 9.59
• TPSA: 251.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.17
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCC(=O)OCN(C(=O)C(N=[N+]=[N-])[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.CC[C@H](C)C(N=[N+]=[N-])C(=O)N[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.

What is the InChIKey of 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?

The InChIKey is BGONVQFKUBZMSQ-IFWAWWLRSA-N. The full InChI is InChI=1S/C23H37N5O5S.C18H29N5O3S/c1-8-10-19(29)33-13-28(22(30)20(26-27-24)15(5)9-2)18(14(3)4)11-16(6)21-25-17(12-34-21)23(31)32-7;1-7-11(4)15(22-23-19)16(24)20-13(10(2)3)8-12(5)17-21-14(9-27-17)18(25)26-6/h12,14-16,18,20H,8-11,13H2,1-7H3;9-13,15H,7-8H2,1-6H3,(H,20,24)/t15-,16+,18+,20?;11-,12+,13+,15?/m00/s1.

What are the key properties of 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?

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 has a molecular weight of 891.17 g/mol, XLogP of 9.59, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157342583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).