(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C59H76ClN11O8S — CID 175915503

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 175915503) has the molecular formula C59H76ClN11O8S and a molecular weight of 1134.85 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 175915503
• Molecular Formula: C59H76ClN11O8S
• Molecular Weight: 1134.85 g/mol
• Exact Mass: 1133.53
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCCOc2cccc([C@@H](C)NC(=O)c3cccc(NC4(c5nc(-c6ccncc6)n[nH]5)CCNCC4)c3)c2)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C59H75N11O8S.ClH/c1-39(64-54(73)45-13-9-14-46(32-45)67-59(22-26-61-27-23-59)57-66-53(68-69-57)43-20-24-60-25-21-43)44-12-10-15-48(33-44)78-31-8-6-7-28-76-29-11-30-77-37-50(72)65-52(58(3,4)5)56(75)70-36-47(71)34-49(70)55(74)62-35-41-16-18-42(19-17-41)51-40(2)63-38-79-51;/h9-10,12-21,24-25,32-33,38-39,47,49,52,61,67,71H,6-8,11,22-23,26-31,34-37H2,1-5H3,(H,62,74)(H,64,73)(H,65,72)(H,66,68,69);1H/t39-,47-,49+,52-;/m1./s1
• InChIKey: JPJOLCKXXVDYRT-KHKAONIGSA-N
• XLogP: 7.68
• TPSA: 246.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1134.85
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 175915503) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCCOc2cccc([C@@H](C)NC(=O)c3cccc(NC4(c5nc(-c6ccncc6)n[nH]5)CCNCC4)c3)c2)C(C)(C)C)cc1.Cl.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is JPJOLCKXXVDYRT-KHKAONIGSA-N. The full InChI is InChI=1S/C59H75N11O8S.ClH/c1-39(64-54(73)45-13-9-14-46(32-45)67-59(22-26-61-27-23-59)57-66-53(68-69-57)43-20-24-60-25-21-43)44-12-10-15-48(33-44)78-31-8-6-7-28-76-29-11-30-77-37-50(72)65-52(58(3,4)5)56(75)70-36-47(71)34-49(70)55(74)62-35-41-16-18-42(19-17-41)51-40(2)63-38-79-51;/h9-10,12-21,24-25,32-33,38-39,47,49,52,61,67,71H,6-8,11,22-23,26-31,34-37H2,1-5H3,(H,62,74)(H,64,73)(H,65,72)(H,66,68,69);1H/t39-,47-,49+,52-;/m1./s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 1134.85 g/mol, XLogP of 7.68, 26 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 175915503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).