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

C32H43N5O9S2 — CID 157406191

About 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)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-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 157406191) has the molecular formula C32H43N5O9S2 and a molecular weight of 705.86 g/mol. Its IUPAC name is 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)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-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 157406191
• Molecular Formula: C32H43N5O9S2
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.25
• IUPAC Name: 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCC(=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/C32H43N5O9S2/c1-3-4-5-27(43)34-21(15-26(33)42)24(40)12-18(2)6-7-20(39)14-28(44)37-32(10-11-32)25(41)13-19(38)8-9-29-35-22(16-47-29)30-36-23(17-48-30)31(45)46/h17-18,21-22H,3-16H2,1-2H3,(H2,33,42)(H,34,43)(H,37,44)(H,45,46)/t18-,21+,22-/m0/s1
• InChIKey: WFLQCVBOFLCJIH-BWAGFHJFSA-N
• XLogP: 2.87
• TPSA: 232.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-(pentanoylamino)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-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 157406191) is 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)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-(pentanoylamino)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-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CCCCC(=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-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is WFLQCVBOFLCJIH-BWAGFHJFSA-N. The full InChI is InChI=1S/C32H43N5O9S2/c1-3-4-5-27(43)34-21(15-26(33)42)24(40)12-18(2)6-7-20(39)14-28(44)37-32(10-11-32)25(41)13-19(38)8-9-29-35-22(16-47-29)30-36-23(17-48-30)31(45)46/h17-18,21-22H,3-16H2,1-2H3,(H2,33,42)(H,34,43)(H,37,44)(H,45,46)/t18-,21+,22-/m0/s1.

What are the key properties of 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)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-(pentanoylamino)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 705.86 g/mol, XLogP of 2.87, 23 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-(pentanoylamino)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 157406191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).