(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide

C156H255N13O28S4 — CID 158052583

IUPAC(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C.CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@H](CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C.CCCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)CC1CC1.CCCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C43H69NO7S.2C38H62N4O7S.C37H62N4O7S/c1-8-9-16-30(38(48)35(47)23-29-17-18-29)24-34(46)37-36-33(41(36,5)6)27-44(37)39(49)32(42(7)19-12-10-13-20-42)25-31(45)26-43(21-14-11-15-22-43)28-52(50,51)40(2,3)4;2*1-35(2,3)31(40-34(47)41-38(18-10-9-11-19-38)22-50(48,49)36(4,5)6)33(46)42-21-26-28(37(26,7)8)29(42)27(43)20-24(15-14-23-12-13-23)30(44)32(45)39-25-16-17-25;1-10-11-15-23(29(43)31(44)38-24-16-17-24)20-26(42)28-27-25(36(27,8)9)21-41(28)32(45)30(34(2,3)4)39-33(46)40-37(18-13-12-14-19-37)22-49(47,48)35(5,6)7/h29-30,32-33,36-37H,8-28H2,1-7H3;2*23-26,28-29,31H,9-22H2,1-8H3,(H,39,45)(H2,40,41,47);23-25,27-28,30H,10-22H2,1-9H3,(H,38,44)(H2,39,40,46)/t30?,32-,33+,36+,37-;24-,26+,28+,29-,31-;24-,26-,28-,29+,31+;23-,25+,27+,28-,30-/m1101/s1
InChIKeyFJQUHYCPFXBGFI-QMACEFTESA-N
MW2889.09 g/mol
LogP22.41
Rot. Bonds60

About (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide

(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide (PubChem CID 158052583) has the molecular formula C156H255N13O28S4 and a molecular weight of 2889.09 g/mol. Its IUPAC name is (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide.

Molecular Properties

Compound Name(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide
PubChem CID158052583
Molecular FormulaC156H255N13O28S4
Molecular Weight2889.09 g/mol
Exact Mass2886.78
IUPAC Name(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C.CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@H](CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C.CCCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)CC1CC1.CCCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C43H69NO7S.2C38H62N4O7S.C37H62N4O7S/c1-8-9-16-30(38(48)35(47)23-29-17-18-29)24-34(46)37-36-33(41(36,5)6)27-44(37)39(49)32(42(7)19-12-10-13-20-42)25-31(45)26-43(21-14-11-15-22-43)28-52(50,51)40(2,3)4;2*1-35(2,3)31(40-34(47)41-38(18-10-9-11-19-38)22-50(48,49)36(4,5)6)33(46)42-21-26-28(37(26,7)8)29(42)27(43)20-24(15-14-23-12-13-23)30(44)32(45)39-25-16-17-25;1-10-11-15-23(29(43)31(44)38-24-16-17-24)20-26(42)28-27-25(36(27,8)9)21-41(28)32(45)30(34(2,3)4)39-33(46)40-37(18-13-12-14-19-37)22-49(47,48)35(5,6)7/h29-30,32-33,36-37H,8-28H2,1-7H3;2*23-26,28-29,31H,9-22H2,1-8H3,(H,39,45)(H2,40,41,47);23-25,27-28,30H,10-22H2,1-9H3,(H,38,44)(H2,39,40,46)/t30?,32-,33+,36+,37-;24-,26+,28+,29-,31-;24-,26-,28-,29+,31+;23-,25+,27+,28-,30-/m1101/s1
InChIKeyFJQUHYCPFXBGFI-QMACEFTESA-N
XLogP22.41
TPSA599.19 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds60
Heavy Atoms201
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002889.09
LogP ≤ 522.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide?
The IUPAC name of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide (CID 158052583) is (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide.
What is the SMILES notation for (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide?
The canonical SMILES for (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide is CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C.CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@H](CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C.CCCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)CC1CC1.CCCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide?
The InChIKey is FJQUHYCPFXBGFI-QMACEFTESA-N. The full InChI is InChI=1S/C43H69NO7S.2C38H62N4O7S.C37H62N4O7S/c1-8-9-16-30(38(48)35(47)23-29-17-18-29)24-34(46)37-36-33(41(36,5)6)27-44(37)39(49)32(42(7)19-12-10-13-20-42)25-31(45)26-43(21-14-11-15-22-43)28-52(50,51)40(2,3)4;2*1-35(2,3)31(40-34(47)41-38(18-10-9-11-19-38)22-50(48,49)36(4,5)6)33(46)42-21-26-28(37(26,7)8)29(42)27(43)20-24(15-14-23-12-13-23)30(44)32(45)39-25-16-17-25;1-10-11-15-23(29(43)31(44)38-24-16-17-24)20-26(42)28-27-25(36(27,8)9)21-41(28)32(45)30(34(2,3)4)39-33(46)40-37(18-13-12-14-19-37)22-49(47,48)35(5,6)7/h29-30,32-33,36-37H,8-28H2,1-7H3;2*23-26,28-29,31H,9-22H2,1-8H3,(H,39,45)(H2,40,41,47);23-25,27-28,30H,10-22H2,1-9H3,(H,38,44)(H2,39,40,46)/t30?,32-,33+,36+,37-;24-,26+,28+,29-,31-;24-,26-,28-,29+,31+;23-,25+,27+,28-,30-/m1101/s1.
What are the key properties of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide?
(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide has a molecular weight of 2889.09 g/mol, XLogP of 22.41, 60 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3S)-5-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-N-cyclopropyl-3-(2-cyclopropylethyl)-2,5-dioxopentanamide;(3R)-3-[2-[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-2-oxoheptanamide is sourced from PubChem (CID 158052583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).