N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C64H81N11O16S7 — CID 157466564

About N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 157466564) has the molecular formula C64H81N11O16S7 and a molecular weight of 1484.88 g/mol. Its IUPAC name is N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 157466564
• Molecular Formula: C64H81N11O16S7
• Molecular Weight: 1484.88 g/mol
• Exact Mass: 1483.39
• IUPAC Name: N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(=O)c1csc([C@@H]2CSC(CNC(=O)CC(=O)C3(C)CC3)=N2)n1.CC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.CC1(C(=O)CC(=O)NCc2nc(C3=NC(C(=O)O)CS3)cs2)CC1.CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)SC
• InChI: InChI=1S/C18H30N2O5S.C16H19N3O3S2.C15H17N3O4S2.C15H15N3O4S2/c1-4-5-6-17(24)20-14(11-16(19)23)15(22)9-12(2)7-8-13(21)10-18(25)26-3;1-9(20)10-7-24-15(19-10)11-8-23-14(18-11)6-17-13(22)5-12(21)16(2)3-4-16;2*1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22/h12,14H,4-11H2,1-3H3,(H2,19,23)(H,20,24);7,11H,3-6,8H2,1-2H3,(H,17,22);6,9H,2-5,7H2,1H3,(H,16,20)(H,21,22);6-7H,2-5H2,1H3,(H,16,20)(H,21,22)/t12-,14+;11-;;/m00../s1
• InChIKey: BUNXSRPWMNOEEF-ZKABDQKXSA-N
• XLogP: 7.97
• TPSA: 429.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1484.88
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 157466564) is N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CC(=O)c1csc([C@@H]2CSC(CNC(=O)CC(=O)C3(C)CC3)=N2)n1.CC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.CC1(C(=O)CC(=O)NCc2nc(C3=NC(C(=O)O)CS3)cs2)CC1.CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)SC.

What is the InChIKey of N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is BUNXSRPWMNOEEF-ZKABDQKXSA-N. The full InChI is InChI=1S/C18H30N2O5S.C16H19N3O3S2.C15H17N3O4S2.C15H15N3O4S2/c1-4-5-6-17(24)20-14(11-16(19)23)15(22)9-12(2)7-8-13(21)10-18(25)26-3;1-9(20)10-7-24-15(19-10)11-8-23-14(18-11)6-17-13(22)5-12(21)16(2)3-4-16;2*1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22/h12,14H,4-11H2,1-3H3,(H2,19,23)(H,20,24);7,11H,3-6,8H2,1-2H3,(H,17,22);6,9H,2-5,7H2,1H3,(H,16,20)(H,21,22);6-7H,2-5H2,1H3,(H,16,20)(H,21,22)/t12-,14+;11-;;/m00../s1.

What are the key properties of N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1484.88 g/mol, XLogP of 7.97, 35 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide;S-methyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanethioate;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 157466564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).