1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C57H82Cl2N10O5S2 — CID 172875504

About 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 172875504) has the molecular formula C57H82Cl2N10O5S2 and a molecular weight of 1122.39 g/mol. Its IUPAC name is 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 172875504
• Molecular Formula: C57H82Cl2N10O5S2
• Molecular Weight: 1122.39 g/mol
• Exact Mass: 1120.53
• IUPAC Name: 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCCCCCCNC(=O)CCCCCC2(CN)CCN(c3cnc(Sc4cccc(Cl)c4Cl)c(N)n3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H82Cl2N10O5S2/c1-38(40-23-25-41(26-24-40)50-39(2)64-37-75-50)65-53(73)44-33-42(70)35-69(44)55(74)51(56(3,4)5)67-48(72)22-14-11-9-7-6-8-10-12-17-30-62-47(71)21-15-13-16-27-57(36-60)28-31-68(32-29-57)46-34-63-54(52(61)66-46)76-45-20-18-19-43(58)49(45)59/h18-20,23-26,34,37-38,42,44,51,70H,6-17,21-22,27-33,35-36,60H2,1-5H3,(H2,61,66)(H,62,71)(H,65,73)(H,67,72)
• InChIKey: XDULOIMGYLTOSL-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 221.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1122.39
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 172875504) is 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCCCCCCNC(=O)CCCCCC2(CN)CCN(c3cnc(Sc4cccc(Cl)c4Cl)c(N)n3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is XDULOIMGYLTOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H82Cl2N10O5S2/c1-38(40-23-25-41(26-24-40)50-39(2)64-37-75-50)65-53(73)44-33-42(70)35-69(44)55(74)51(56(3,4)5)67-48(72)22-14-11-9-7-6-8-10-12-17-30-62-47(71)21-15-13-16-27-57(36-60)28-31-68(32-29-57)46-34-63-54(52(61)66-46)76-45-20-18-19-43(58)49(45)59/h18-20,23-26,34,37-38,42,44,51,70H,6-17,21-22,27-33,35-36,60H2,1-5H3,(H2,61,66)(H,62,71)(H,65,73)(H,67,72).

What are the key properties of 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1122.39 g/mol, XLogP of 10.83, 28 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172875504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).