(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C45H60N10O5S — CID 167386859

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167386859) has the molecular formula C45H60N10O5S and a molecular weight of 853.11 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167386859
• Molecular Formula: C45H60N10O5S
• Molecular Weight: 853.11 g/mol
• Exact Mass: 852.45
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCN2CCC[C@@H](Cn3cc(C(/C=C(\N)c4ccccc4O)=C(N)N)cn3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C45H60N10O5S/c1-28-40(61-27-50-28)31-15-13-29(14-16-31)21-49-43(59)37-19-33(56)26-55(37)44(60)41(45(2,3)4)52-39(58)12-8-18-53-17-7-9-30(23-53)24-54-25-32(22-51-54)35(42(47)48)20-36(46)34-10-5-6-11-38(34)57/h5-6,10-11,13-16,20,22,25,27,30,33,37,41,56-57H,7-9,12,17-19,21,23-24,26,46-48H2,1-4H3,(H,49,59)(H,52,58)/b36-20-/t30-,33-,37+,41-/m1/s1
• InChIKey: VCTYIPUOMPCKFO-JYRHBBOHSA-N
• XLogP: 3.91
• TPSA: 230.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.11
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167386859) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCN2CCC[C@@H](Cn3cc(C(/C=C(\N)c4ccccc4O)=C(N)N)cn3)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VCTYIPUOMPCKFO-JYRHBBOHSA-N. The full InChI is InChI=1S/C45H60N10O5S/c1-28-40(61-27-50-28)31-15-13-29(14-16-31)21-49-43(59)37-19-33(56)26-55(37)44(60)41(45(2,3)4)52-39(58)12-8-18-53-17-7-9-30(23-53)24-54-25-32(22-51-54)35(42(47)48)20-36(46)34-10-5-6-11-38(34)57/h5-6,10-11,13-16,20,22,25,27,30,33,37,41,56-57H,7-9,12,17-19,21,23-24,26,46-48H2,1-4H3,(H,49,59)(H,52,58)/b36-20-/t30-,33-,37+,41-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 853.11 g/mol, XLogP of 3.91, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(3R)-3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167386859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).