(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane

C42H65N7O6S — CID 169122553

IUPAC(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane
SMILESCC.CCCN(CCC)[C@@H]1CC(C(=O)NC(CC2CCCNC2=O)C(=O)C(=O)c2ncc(-c3ccccc3)s2)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C40H59N7O6S.C2H6/c1-9-19-46(20-10-2)27-22-29(47(24-27)37(52)33(39(3,4)5)44-38(53)45-40(6,7)8)35(51)43-28(21-26-17-14-18-41-34(26)50)31(48)32(49)36-42-23-30(54-36)25-15-12-11-13-16-25;1-2/h11-13,15-16,23,26-29,33H,9-10,14,17-22,24H2,1-8H3,(H,41,50)(H,43,51)(H2,44,45,53);1-2H3/t26?,27-,28?,29?,33-;/m1./s1
InChIKeyXTCFJFZTYZVAMQ-YKFSXATBSA-N
MW796.09 g/mol
LogP5.59
Rot. Bonds15

About (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane

(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane (PubChem CID 169122553) has the molecular formula C42H65N7O6S and a molecular weight of 796.09 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound Name(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane
PubChem CID169122553
Molecular FormulaC42H65N7O6S
Molecular Weight796.09 g/mol
Exact Mass795.47
IUPAC Name(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane
SMILESCC.CCCN(CCC)[C@@H]1CC(C(=O)NC(CC2CCCNC2=O)C(=O)C(=O)c2ncc(-c3ccccc3)s2)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C40H59N7O6S.C2H6/c1-9-19-46(20-10-2)27-22-29(47(24-27)37(52)33(39(3,4)5)44-38(53)45-40(6,7)8)35(51)43-28(21-26-17-14-18-41-34(26)50)31(48)32(49)36-42-23-30(54-36)25-15-12-11-13-16-25;1-2/h11-13,15-16,23,26-29,33H,9-10,14,17-22,24H2,1-8H3,(H,41,50)(H,43,51)(H2,44,45,53);1-2H3/t26?,27-,28?,29?,33-;/m1./s1
InChIKeyXTCFJFZTYZVAMQ-YKFSXATBSA-N
XLogP5.59
TPSA169.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.09
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide
CID 171362405
(2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide
CID 169122547
pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166149119
1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1H-imidazol-2-yl)butan-2-yl]pyrrolidine-2-carboxamide
CID 169122558
(2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide
CID 172548433
(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane
CID 166149102
(2S,3S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
CID 174082754
(4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide
CID 169122567
(2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 130438377
(6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 164575891
(2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide
CID 24772245
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide
CID 169122626

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane?
The IUPAC name of (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane (CID 169122553) is (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane?
The canonical SMILES for (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane is CC.CCCN(CCC)[C@@H]1CC(C(=O)NC(CC2CCCNC2=O)C(=O)C(=O)c2ncc(-c3ccccc3)s2)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C1.
What is the InChIKey of (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane?
The InChIKey is XTCFJFZTYZVAMQ-YKFSXATBSA-N. The full InChI is InChI=1S/C40H59N7O6S.C2H6/c1-9-19-46(20-10-2)27-22-29(47(24-27)37(52)33(39(3,4)5)44-38(53)45-40(6,7)8)35(51)43-28(21-26-17-14-18-41-34(26)50)31(48)32(49)36-42-23-30(54-36)25-15-12-11-13-16-25;1-2/h11-13,15-16,23,26-29,33H,9-10,14,17-22,24H2,1-8H3,(H,41,50)(H,43,51)(H2,44,45,53);1-2H3/t26?,27-,28?,29?,33-;/m1./s1.
What are the key properties of (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane?
(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane has a molecular weight of 796.09 g/mol, XLogP of 5.59, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 169122553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).