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

C125H185N15O25S6 — CID 159051050

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

(3R,6S)-N'-[1-[5-[4-[(4R)-4-acetyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;2-[2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 159051050) has the molecular formula C125H185N15O25S6 and a molecular weight of 2490.34 g/mol. Its IUPAC name is (3R,6S)-N'-[1-[5-[4-[(4R)-4-acetyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;2-[2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,6S)-N'-[1-[5-[4-[(4R)-4-acetyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;2-[2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 159051050
• Molecular Formula: C125H185N15O25S6
• Molecular Weight: 2490.34 g/mol
• Exact Mass: 2488.20
• IUPAC Name: (3R,6S)-N'-[1-[5-[4-[(4R)-4-acetyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;2-[2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-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(C)=O)cs3)CS2)CC1.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C3=N[C@H](C(C)=O)CS3)cs2)CC1
• InChI: InChI=1S/2C42H63N5O8S2.C41H59N5O9S2/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-38(54)44-32(25-37(43)53)35(51)22-28(2)16-17-31(50)24-39(55)47-42(20-21-42)36(52)23-30(49)18-19-40-45-34(27-56-40)41-46-33(26-57-41)29(3)48;1-3-4-5-6-7-8-9-10-11-12-13-14-36(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/h27-28,32-33H,4-26H2,1-3H3,(H2,43,53)(H,44,54)(H,47,55);26,28,32,34H,4-25,27H2,1-3H3,(H2,43,53)(H,44,54)(H,47,55);25-27,30H,3-24H2,1-2H3,(H2,42,51)(H,43,52)(H,46,53)(H,54,55)/t28-,32+,33-;28-,32+,34-;27-,30+/m000/s1
• InChIKey: JXGRJJBHOOAQFS-IWPFSKAYSA-N
• XLogP: 19.46
• TPSA: 656.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 96
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2490.34
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

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 (3R,6S)-N'-[1-[5-[4-[(4R)-4-acetyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;2-[2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (3R,6S)-N'-[1-[5-[4-[(4R)-4-acetyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;2-[2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 159051050) is (3R,6S)-N'-[1-[5-[4-[(4R)-4-acetyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;2-[2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for (3R,6S)-N'-[1-[5-[4-[(4R)-4-acetyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;2-[2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-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(C)=O)cs3)CS2)CC1.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C3=N[C@H](C(C)=O)CS3)cs2)CC1.

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

The InChIKey is JXGRJJBHOOAQFS-IWPFSKAYSA-N. The full InChI is InChI=1S/2C42H63N5O8S2.C41H59N5O9S2/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-38(54)44-32(25-37(43)53)35(51)22-28(2)16-17-31(50)24-39(55)47-42(20-21-42)36(52)23-30(49)18-19-40-45-34(27-56-40)41-46-33(26-57-41)29(3)48;1-3-4-5-6-7-8-9-10-11-12-13-14-36(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/h27-28,32-33H,4-26H2,1-3H3,(H2,43,53)(H,44,54)(H,47,55);26,28,32,34H,4-25,27H2,1-3H3,(H2,43,53)(H,44,54)(H,47,55);25-27,30H,3-24H2,1-2H3,(H2,42,51)(H,43,52)(H,46,53)(H,54,55)/t28-,32+,33-;28-,32+,34-;27-,30+/m000/s1.

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

(3R,6S)-N'-[1-[5-[4-[(4R)-4-acetyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;2-[2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 2490.34 g/mol, XLogP of 19.46, 96 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-N'-[1-[5-[4-[(4R)-4-acetyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide;2-[2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159051050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).