(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C108H167N19O22S5 — CID 158744075

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CN3Cc4sccc4S3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C(C)=O)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CN3Cc4sccc4S3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C37H54N6O7S2.C37H56N6O7S2.C34H57N7O8S/c1-7-16-38-32(46)29(44)24(18-22-11-12-22)39-31(45)28-27-23(36(27,5)6)19-43(28)33(47)30(35(2,3)4)40-34(48)41-37(14-9-8-10-15-37)21-42-20-25-26(13-17-51-25)52(42,49)50;1-8-10-14-24(29(44)32(46)38-18-9-2)39-31(45)28-27-23(36(27,6)7)20-43(28)33(47)30(35(3,4)5)40-34(48)41-37(16-12-11-13-17-37)22-42-21-25-26(15-19-51-25)52(42,49)50;1-12-14-22(26(43)29(45)35-15-13-2)36-28(44)25-24-21(34(24,10)11)18-40(25)30(46)27(33(7,8)9)38-31(47)37-23(32(4,5)6)19-39-16-17-41(20(3)42)50(39,48)49/h7,13,17,22-24,27-28,30H,1,8-12,14-16,18-21H2,2-6H3,(H,38,46)(H,39,45)(H2,40,41,48);9,15,19,23-24,27-28,30H,2,8,10-14,16-18,20-22H2,1,3-7H3,(H,38,46)(H,39,45)(H2,40,41,48);13,21-25,27H,2,12,14-19H2,1,3-11H3,(H,35,45)(H,36,44)(H2,37,38,47)/t2*23-,24?,27-,28-,30+;21-,22?,23+,24-,25-,27+/m000/s1
InChIKeyIMQWAZQBFRXYCH-NVKWZGOXSA-N
MW2243.97 g/mol
LogP8.17
Rot. Bonds40

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 158744075) has the molecular formula C108H167N19O22S5 and a molecular weight of 2243.97 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID158744075
Molecular FormulaC108H167N19O22S5
Molecular Weight2243.97 g/mol
Exact Mass2242.11
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CN3Cc4sccc4S3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C(C)=O)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CN3Cc4sccc4S3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C37H54N6O7S2.C37H56N6O7S2.C34H57N7O8S/c1-7-16-38-32(46)29(44)24(18-22-11-12-22)39-31(45)28-27-23(36(27,5)6)19-43(28)33(47)30(35(2,3)4)40-34(48)41-37(14-9-8-10-15-37)21-42-20-25-26(13-17-51-25)52(42,49)50;1-8-10-14-24(29(44)32(46)38-18-9-2)39-31(45)28-27-23(36(27,6)7)20-43(28)33(47)30(35(3,4)5)40-34(48)41-37(16-12-11-13-17-37)22-42-21-25-26(15-19-51-25)52(42,49)50;1-12-14-22(26(43)29(45)35-15-13-2)36-28(44)25-24-21(34(24,10)11)18-40(25)30(46)27(33(7,8)9)38-31(47)37-23(32(4,5)6)19-39-16-17-41(20(3)42)50(39,48)49/h7,13,17,22-24,27-28,30H,1,8-12,14-16,18-21H2,2-6H3,(H,38,46)(H,39,45)(H2,40,41,48);9,15,19,23-24,27-28,30H,2,8,10-14,16-18,20-22H2,1,3-7H3,(H,38,46)(H,39,45)(H2,40,41,48);13,21-25,27H,2,12,14-19H2,1,3-11H3,(H,35,45)(H,36,44)(H2,37,38,47)/t2*23-,24?,27-,28-,30+;21-,22?,23+,24-,25-,27+/m000/s1
InChIKeyIMQWAZQBFRXYCH-NVKWZGOXSA-N
XLogP8.17
TPSA542.58 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms154
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002243.97
LogP ≤ 58.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 158744075) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CN3Cc4sccc4S3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C(C)=O)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CN3Cc4sccc4S3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is IMQWAZQBFRXYCH-NVKWZGOXSA-N. The full InChI is InChI=1S/C37H54N6O7S2.C37H56N6O7S2.C34H57N7O8S/c1-7-16-38-32(46)29(44)24(18-22-11-12-22)39-31(45)28-27-23(36(27,5)6)19-43(28)33(47)30(35(2,3)4)40-34(48)41-37(14-9-8-10-15-37)21-42-20-25-26(13-17-51-25)52(42,49)50;1-8-10-14-24(29(44)32(46)38-18-9-2)39-31(45)28-27-23(36(27,6)7)20-43(28)33(47)30(35(3,4)5)40-34(48)41-37(16-12-11-13-17-37)22-42-21-25-26(15-19-51-25)52(42,49)50;1-12-14-22(26(43)29(45)35-15-13-2)36-28(44)25-24-21(34(24,10)11)18-40(25)30(46)27(33(7,8)9)38-31(47)37-23(32(4,5)6)19-39-16-17-41(20(3)42)50(39,48)49/h7,13,17,22-24,27-28,30H,1,8-12,14-16,18-21H2,2-6H3,(H,38,46)(H,39,45)(H2,40,41,48);9,15,19,23-24,27-28,30H,2,8,10-14,16-18,20-22H2,1,3-7H3,(H,38,46)(H,39,45)(H2,40,41,48);13,21-25,27H,2,12,14-19H2,1,3-11H3,(H,35,45)(H,36,44)(H2,37,38,47)/t2*23-,24?,27-,28-,30+;21-,22?,23+,24-,25-,27+/m000/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 2243.97 g/mol, XLogP of 8.17, 40 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(5-acetyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 158744075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).