2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide

C51H63N11O8S4 — CID 158964368

About 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide

2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 158964368) has the molecular formula C51H63N11O8S4 and a molecular weight of 1086.40 g/mol. Its IUPAC name is 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 158964368
• Molecular Formula: C51H63N11O8S4
• Molecular Weight: 1086.40 g/mol
• Exact Mass: 1085.37
• IUPAC Name: 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide
• SMILES: C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)CCCNC(=O)c5csc(-c6csc(CNC(=O)CC(=O)C7(NC(=O)/C=C8/CC[C@H](C)C8)CC7)n6)n5)cs4)cs3)CC2)C1
• InChI: InChI=1S/C51H63N11O8S4/c1-30-6-8-32(18-30)20-42(67)60-50(10-11-50)38(63)22-40(65)54-24-44-56-36(28-71-44)48-58-34(26-73-48)46(69)52-14-4-16-62(3)17-5-15-53-47(70)35-27-74-49(59-35)37-29-72-45(57-37)25-55-41(66)23-39(64)51(12-13-51)61-43(68)21-33-9-7-31(2)19-33/h20-21,26-31H,4-19,22-25H2,1-3H3,(H,52,69)(H,53,70)(H,54,65)(H,55,66)(H,60,67)(H,61,68)/b32-20-,33-21-/t30-,31-/m0/s1
• InChIKey: JHTWFVSXNAEEDW-PXNOFDCOSA-N
• XLogP: 5.66
• TPSA: 263.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1086.40
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide (CID 158964368) is 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide is C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)CCCNC(=O)c5csc(-c6csc(CNC(=O)CC(=O)C7(NC(=O)/C=C8/CC[C@H](C)C8)CC7)n6)n5)cs4)cs3)CC2)C1.

What is the InChIKey of 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is JHTWFVSXNAEEDW-PXNOFDCOSA-N. The full InChI is InChI=1S/C51H63N11O8S4/c1-30-6-8-32(18-30)20-42(67)60-50(10-11-50)38(63)22-40(65)54-24-44-56-36(28-71-44)48-58-34(26-73-48)46(69)52-14-4-16-62(3)17-5-15-53-47(70)35-27-74-49(59-35)37-29-72-45(57-37)25-55-41(66)23-39(64)51(12-13-51)61-43(68)21-33-9-7-31(2)19-33/h20-21,26-31H,4-19,22-25H2,1-3H3,(H,52,69)(H,53,70)(H,54,65)(H,55,66)(H,60,67)(H,61,68)/b32-20-,33-21-/t30-,31-/m0/s1.

What are the key properties of 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide?

2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1086.40 g/mol, XLogP of 5.66, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158964368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).