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

C29H37N5O9S2 — CID 158691240

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

(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 158691240) has the molecular formula C29H37N5O9S2 and a molecular weight of 663.78 g/mol. Its IUPAC name is (4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 158691240
• Molecular Formula: C29H37N5O9S2
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.20
• IUPAC Name: (4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: CC(=O)N[C@H](CC(N)=O)C(=O)CC(C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1
• InChI: InChI=1S/C29H37N5O9S2/c1-15(9-22(38)19(12-24(30)40)31-16(2)35)3-4-18(37)11-25(41)34-29(7-8-29)23(39)10-17(36)5-6-26-32-20(13-44-26)27-33-21(14-45-27)28(42)43/h13,15,19,21H,3-12,14H2,1-2H3,(H2,30,40)(H,31,35)(H,34,41)(H,42,43)/t15?,19-,21+/m1/s1
• InChIKey: NDHMACJOOUDFSC-LIRQYPNKSA-N
• XLogP: 0.91
• TPSA: 232.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	0.91
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 (4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 158691240) is (4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for (4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC(=O)N[C@H](CC(N)=O)C(=O)CC(C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1.

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

The InChIKey is NDHMACJOOUDFSC-LIRQYPNKSA-N. The full InChI is InChI=1S/C29H37N5O9S2/c1-15(9-22(38)19(12-24(30)40)31-16(2)35)3-4-18(37)11-25(41)34-29(7-8-29)23(39)10-17(36)5-6-26-32-20(13-44-26)27-33-21(14-45-27)28(42)43/h13,15,19,21H,3-12,14H2,1-2H3,(H2,30,40)(H,31,35)(H,34,41)(H,42,43)/t15?,19-,21+/m1/s1.

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

(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 663.78 g/mol, XLogP of 0.91, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158691240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).