(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C41H66N6O7S — CID 46935518

IUPAC(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCC1)C1CCCCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C3CC3)CC1)C(C)(C)C21CCC1
InChIInChI=1S/C41H66N6O7S/c1-36(2,3)30(43-32(49)29(26-14-9-8-10-15-26)42-34(51)37(4,5)46-22-11-12-23-46)33(50)47-25-41(38(6,7)40(41)18-13-19-40)24-28(47)31(48)44-39(20-21-39)35(52)45-55(53,54)27-16-17-27/h26-30H,8-25H2,1-7H3,(H,42,51)(H,43,49)(H,44,48)(H,45,52)/t28-,29-,30+,41+/m0/s1
InChIKeyVYFYEUGYBNPROJ-RATYFHJQSA-N
MW787.08 g/mol
LogP3.51
Rot. Bonds12

About (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 46935518) has the molecular formula C41H66N6O7S and a molecular weight of 787.08 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

Compound Name(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
PubChem CID46935518
Molecular FormulaC41H66N6O7S
Molecular Weight787.08 g/mol
Exact Mass786.47
IUPAC Name(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCC1)C1CCCCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C3CC3)CC1)C(C)(C)C21CCC1
InChIInChI=1S/C41H66N6O7S/c1-36(2,3)30(43-32(49)29(26-14-9-8-10-15-26)42-34(51)37(4,5)46-22-11-12-23-46)33(50)47-25-41(38(6,7)40(41)18-13-19-40)24-28(47)31(48)44-39(20-21-39)35(52)45-55(53,54)27-16-17-27/h26-30H,8-25H2,1-7H3,(H,42,51)(H,43,49)(H,44,48)(H,45,52)/t28-,29-,30+,41+/m0/s1
InChIKeyVYFYEUGYBNPROJ-RATYFHJQSA-N
XLogP3.51
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500787.08
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 46935518) is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.
What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The canonical SMILES for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCC1)C1CCCCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C3CC3)CC1)C(C)(C)C21CCC1.
What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The InChIKey is VYFYEUGYBNPROJ-RATYFHJQSA-N. The full InChI is InChI=1S/C41H66N6O7S/c1-36(2,3)30(43-32(49)29(26-14-9-8-10-15-26)42-34(51)37(4,5)46-22-11-12-23-46)33(50)47-25-41(38(6,7)40(41)18-13-19-40)24-28(47)31(48)44-39(20-21-39)35(52)45-55(53,54)27-16-17-27/h26-30H,8-25H2,1-7H3,(H,42,51)(H,43,49)(H,44,48)(H,45,52)/t28-,29-,30+,41+/m0/s1.
What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 787.08 g/mol, XLogP of 3.51, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 46935518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).