2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C41H61N5O9S2 — CID 158500137

About 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 158500137) has the molecular formula C41H61N5O9S2 and a molecular weight of 832.10 g/mol. Its IUPAC name is 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 158500137
• Molecular Formula: C41H61N5O9S2
• Molecular Weight: 832.10 g/mol
• Exact Mass: 831.39
• IUPAC Name: 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1
• InChI: InChI=1S/C41H61N5O9S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-36(52)43-30(24-35(42)51)33(49)21-27(2)15-16-29(48)23-37(53)46-41(19-20-41)34(50)22-28(47)17-18-38-44-31(25-56-38)39-45-32(26-57-39)40(54)55/h26-27,30-31H,3-25H2,1-2H3,(H2,42,51)(H,43,52)(H,46,53)(H,54,55)/t27-,30+,31-/m0/s1
• InChIKey: FSMGRCHHURLMFS-XTHXZNCLSA-N
• XLogP: 6.38
• TPSA: 232.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.10
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 158500137) is 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1.

What is the InChIKey of 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is FSMGRCHHURLMFS-XTHXZNCLSA-N. The full InChI is InChI=1S/C41H61N5O9S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-36(52)43-30(24-35(42)51)33(49)21-27(2)15-16-29(48)23-37(53)46-41(19-20-41)34(50)22-28(47)17-18-38-44-31(25-56-38)39-45-32(26-57-39)40(54)55/h26-27,30-31H,3-25H2,1-2H3,(H2,42,51)(H,43,52)(H,46,53)(H,54,55)/t27-,30+,31-/m0/s1.

What are the key properties of 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 832.10 g/mol, XLogP of 6.38, 32 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158500137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).