1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

C75H100N24O16S2 — CID 170551043

About 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 170551043) has the molecular formula C75H100N24O16S2 and a molecular weight of 1657.91 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 170551043
• Molecular Formula: C75H100N24O16S2
• Molecular Weight: 1657.91 g/mol
• Exact Mass: 1656.72
• IUPAC Name: 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)[C@@H](N)CCNC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCOCCOCCOCCOCCOCCN1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
• InChI: InChI=1S/C75H100N24O16S2/c1-75(2,3)56-37-81-60(115-56)45-116-61-38-82-74(117-61)91-65(101)46-13-19-99(20-14-46)22-24-111-26-28-113-30-32-114-31-29-112-27-25-110-23-18-80-68(104)53-33-48(40-93(53)5)84-69(105)54-36-50(42-95(54)7)86-73(109)64-89-58(44-98(64)10)90-70(106)55-35-47(39-96(55)8)83-66(102)51(76)11-15-79-71(107)63-88-57(43-97(63)9)87-59(100)12-16-78-67(103)52-34-49(41-94(52)6)85-72(108)62-77-17-21-92(62)4/h17,21,33-44,46,51H,11-16,18-20,22-32,45,76H2,1-10H3,(H,78,103)(H,79,107)(H,80,104)(H,83,102)(H,84,105)(H,85,108)(H,86,109)(H,87,100)(H,90,106)(H,82,91,101)/t51-/m0/s1
• InChIKey: OSAYNOITQNBGTK-XHIZWQFQSA-N
• XLogP: 4.29
• TPSA: 478.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 43
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1657.91
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 170551043) is 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)[C@@H](N)CCNC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCOCCOCCOCCOCCOCCN1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1.

What is the InChIKey of 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is OSAYNOITQNBGTK-XHIZWQFQSA-N. The full InChI is InChI=1S/C75H100N24O16S2/c1-75(2,3)56-37-81-60(115-56)45-116-61-38-82-74(117-61)91-65(101)46-13-19-99(20-14-46)22-24-111-26-28-113-30-32-114-31-29-112-27-25-110-23-18-80-68(104)53-33-48(40-93(53)5)84-69(105)54-36-50(42-95(54)7)86-73(109)64-89-58(44-98(64)10)90-70(106)55-35-47(39-96(55)8)83-66(102)51(76)11-15-79-71(107)63-88-57(43-97(63)9)87-59(100)12-16-78-67(103)52-34-49(41-94(52)6)85-72(108)62-77-17-21-92(62)4/h17,21,33-44,46,51H,11-16,18-20,22-32,45,76H2,1-10H3,(H,78,103)(H,79,107)(H,80,104)(H,83,102)(H,84,105)(H,85,108)(H,86,109)(H,87,100)(H,90,106)(H,82,91,101)/t51-/m0/s1.

What are the key properties of 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 1657.91 g/mol, XLogP of 4.29, 43 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[2-[2-[[4-[[4-[[4-[[4-[[(2S)-2-amino-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 170551043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).