[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C118H168N18O24 — CID 160699024

About [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 160699024) has the molecular formula C118H168N18O24 and a molecular weight of 2222.74 g/mol. Its IUPAC name is [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 160699024
• Molecular Formula: C118H168N18O24
• Molecular Weight: 2222.74 g/mol
• Exact Mass: 2221.25
• IUPAC Name: [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NC1CC1)C(C)(C)C)C(=O)C1CC1.CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)C1CC1.CCCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C40H56N6O8.C40H58N6O8.C38H54N6O8/c1-22(2)31(32(47)25-12-13-25)43-38(52)44-34(40(3,4)5)37(51)46-21-28(54-39(53)45-17-16-24-8-6-7-9-26(24)20-45)19-30(46)35(49)42-29(18-23-10-11-23)33(48)36(50)41-27-14-15-27;1-7-8-13-29(33(48)36(50)41-27-16-17-27)42-35(49)30-20-28(54-39(53)45-19-18-24-11-9-10-12-26(24)21-45)22-46(30)37(51)34(40(4,5)6)44-38(52)43-31(23(2)3)32(47)25-14-15-25;1-21(2)29(30(45)24-13-14-24)41-36(50)42-32(38(3,4)5)35(49)44-20-26(52-37(51)43-16-15-23-11-6-7-12-25(23)19-43)18-28(44)34(48)40-27(31(46)33(39)47)17-22-9-8-10-22/h6-9,22-23,25,27-31,34H,10-21H2,1-5H3,(H,41,50)(H,42,49)(H2,43,44,52);9-12,23,25,27-31,34H,7-8,13-22H2,1-6H3,(H,41,50)(H,42,49)(H2,43,44,52);6-7,11-12,21-22,24,26-29,32H,8-10,13-20H2,1-5H3,(H2,39,47)(H,40,48)(H2,41,42,50)/t2*28-,29?,30+,31+,34-;26-,27?,28+,29+,32-/m111/s1
• InChIKey: RQJGOWNWSOXKAI-KYWDBFPPSA-N
• XLogP: 8.99
• TPSA: 563.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2222.74
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 160699024) is [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NC1CC1)C(C)(C)C)C(=O)C1CC1.CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)C1CC1.CCCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is RQJGOWNWSOXKAI-KYWDBFPPSA-N. The full InChI is InChI=1S/C40H56N6O8.C40H58N6O8.C38H54N6O8/c1-22(2)31(32(47)25-12-13-25)43-38(52)44-34(40(3,4)5)37(51)46-21-28(54-39(53)45-17-16-24-8-6-7-9-26(24)20-45)19-30(46)35(49)42-29(18-23-10-11-23)33(48)36(50)41-27-14-15-27;1-7-8-13-29(33(48)36(50)41-27-16-17-27)42-35(49)30-20-28(54-39(53)45-19-18-24-11-9-10-12-26(24)21-45)22-46(30)37(51)34(40(4,5)6)44-38(52)43-31(23(2)3)32(47)25-14-15-25;1-21(2)29(30(45)24-13-14-24)41-36(50)42-32(38(3,4)5)35(49)44-20-26(52-37(51)43-16-15-23-11-6-7-12-25(23)19-43)18-28(44)34(48)40-27(31(46)33(39)47)17-22-9-8-10-22/h6-9,22-23,25,27-31,34H,10-21H2,1-5H3,(H,41,50)(H,42,49)(H2,43,44,52);9-12,23,25,27-31,34H,7-8,13-22H2,1-6H3,(H,41,50)(H,42,49)(H2,43,44,52);6-7,11-12,21-22,24,26-29,32H,8-10,13-20H2,1-5H3,(H2,39,47)(H,40,48)(H2,41,42,50)/t2*28-,29?,30+,31+,34-;26-,27?,28+,29+,32-/m111/s1.

What are the key properties of [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 2222.74 g/mol, XLogP of 8.99, 42 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 160699024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).