N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide

C52H72N10O8S2 — CID 135197163

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOC(CC(C)(C)c4ccc(C(=O)NS(=O)(=O)c5cccc(N)n5)c(N5CCC(C6CCOCC6)C5(C)C)n4)C3)C2(C)C)n1
InChIInChI=1S/C52H72N10O8S2/c1-49(2,3)39-18-16-35(47(63)59-71(65,66)43-14-10-12-41(53)57-43)45(55-39)61-26-21-38(52(61,8)9)33-24-29-70-34(30-33)31-50(4,5)40-19-17-36(48(64)60-72(67,68)44-15-11-13-42(54)58-44)46(56-40)62-25-20-37(51(62,6)7)32-22-27-69-28-23-32/h10-19,32-34,37-38H,20-31H2,1-9H3,(H2,53,57)(H2,54,58)(H,59,63)(H,60,64)
InChIKeyXMQVFRKKLVSVLP-UHFFFAOYSA-N
MW1029.34 g/mol
LogP6.77
Rot. Bonds13

About N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide (PubChem CID 135197163) has the molecular formula C52H72N10O8S2 and a molecular weight of 1029.34 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide
PubChem CID135197163
Molecular FormulaC52H72N10O8S2
Molecular Weight1029.34 g/mol
Exact Mass1028.50
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOC(CC(C)(C)c4ccc(C(=O)NS(=O)(=O)c5cccc(N)n5)c(N5CCC(C6CCOCC6)C5(C)C)n4)C3)C2(C)C)n1
InChIInChI=1S/C52H72N10O8S2/c1-49(2,3)39-18-16-35(47(63)59-71(65,66)43-14-10-12-41(53)57-43)45(55-39)61-26-21-38(52(61,8)9)33-24-29-70-34(30-33)31-50(4,5)40-19-17-36(48(64)60-72(67,68)44-15-11-13-42(54)58-44)46(56-40)62-25-20-37(51(62,6)7)32-22-27-69-28-23-32/h10-19,32-34,37-38H,20-31H2,1-9H3,(H2,53,57)(H2,54,58)(H,59,63)(H,60,64)
InChIKeyXMQVFRKKLVSVLP-UHFFFAOYSA-N
XLogP6.77
TPSA255.02 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.34
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide (CID 135197163) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide is CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOC(CC(C)(C)c4ccc(C(=O)NS(=O)(=O)c5cccc(N)n5)c(N5CCC(C6CCOCC6)C5(C)C)n4)C3)C2(C)C)n1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide?
The InChIKey is XMQVFRKKLVSVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N10O8S2/c1-49(2,3)39-18-16-35(47(63)59-71(65,66)43-14-10-12-41(53)57-43)45(55-39)61-26-21-38(52(61,8)9)33-24-29-70-34(30-33)31-50(4,5)40-19-17-36(48(64)60-72(67,68)44-15-11-13-42(54)58-44)46(56-40)62-25-20-37(51(62,6)7)32-22-27-69-28-23-32/h10-19,32-34,37-38H,20-31H2,1-9H3,(H2,53,57)(H2,54,58)(H,59,63)(H,60,64).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide has a molecular weight of 1029.34 g/mol, XLogP of 6.77, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide is sourced from PubChem (CID 135197163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).