2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C91H188N8O18S3 — CID 161476736

About 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 161476736) has the molecular formula C91H188N8O18S3 and a molecular weight of 1778.74 g/mol. Its IUPAC name is 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 161476736
• Molecular Formula: C91H188N8O18S3
• Molecular Weight: 1778.74 g/mol
• Exact Mass: 1777.32
• IUPAC Name: 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1.CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C(=O)O)cs2)CC1.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)SC(C)(C)C
• InChI: InChI=1S/C30H54N2O5S.C29H40N4O9S.C12H14N2O4S.20CH4/c1-6-7-8-9-10-11-12-13-14-15-16-17-28(36)32-25(22-27(31)35)26(34)20-23(2)18-19-24(33)21-29(37)38-30(3,4)5;1-3-4-5-25(39)31-20(15-24(30)38)22(36)12-17(2)6-7-19(35)14-26(40)33-29(10-11-29)23(37)13-18(34)8-9-27-32-21(16-43-27)28(41)42;1-12(2-3-12)8(15)4-9(16)13-5-10-14-7(6-19-10)11(17)18;;;;;;;;;;;;;;;;;;;;/h23,25H,6-22H2,1-5H3,(H2,31,35)(H,32,36);16-17,20H,3-15H2,1-2H3,(H2,30,38)(H,31,39)(H,33,40)(H,41,42);6H,2-5H2,1H3,(H,13,16)(H,17,18);20*1H4/t23-,25+;17-,20+;;;;;;;;;;;;;;;;;;;;;/m00...................../s1
• InChIKey: WDUUYAYRIVVKRN-SVCZWQKPSA-N
• XLogP: 22.22
• TPSA: 439.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 51
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1778.74
LogP ≤ 5	22.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 161476736) is 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1.CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C(=O)O)cs2)CC1.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)SC(C)(C)C.

What is the InChIKey of 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is WDUUYAYRIVVKRN-SVCZWQKPSA-N. The full InChI is InChI=1S/C30H54N2O5S.C29H40N4O9S.C12H14N2O4S.20CH4/c1-6-7-8-9-10-11-12-13-14-15-16-17-28(36)32-25(22-27(31)35)26(34)20-23(2)18-19-24(33)21-29(37)38-30(3,4)5;1-3-4-5-25(39)31-20(15-24(30)38)22(36)12-17(2)6-7-19(35)14-26(40)33-29(10-11-29)23(37)13-18(34)8-9-27-32-21(16-43-27)28(41)42;1-12(2-3-12)8(15)4-9(16)13-5-10-14-7(6-19-10)11(17)18;;;;;;;;;;;;;;;;;;;;/h23,25H,6-22H2,1-5H3,(H2,31,35)(H,32,36);16-17,20H,3-15H2,1-2H3,(H2,30,38)(H,31,39)(H,33,40)(H,41,42);6H,2-5H2,1H3,(H,13,16)(H,17,18);20*1H4/t23-,25+;17-,20+;;;;;;;;;;;;;;;;;;;;;/m00...................../s1.

What are the key properties of 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?

2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1778.74 g/mol, XLogP of 22.22, 51 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161476736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).