3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate

C40H54N10O10 — CID 159284071

About 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate

3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 159284071) has the molecular formula C40H54N10O10 and a molecular weight of 834.93 g/mol. Its IUPAC name is 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

• Compound Name: 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
• PubChem CID: 159284071
• Molecular Formula: C40H54N10O10
• Molecular Weight: 834.93 g/mol
• Exact Mass: 834.40
• IUPAC Name: 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
• SMILES: CCOC(=O)c1cc2c(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C)c(C(N)=O)cnn2c1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(C(=O)O)cc12
• InChI: InChI=1S/C21H29N5O5.C19H25N5O5/c1-6-30-19(28)13-7-16-17(14(18(22)27)8-23-26(16)10-13)24-15-11-25(9-12(15)2)20(29)31-21(3,4)5;1-10-7-23(18(28)29-19(2,3)4)9-13(10)22-15-12(16(20)25)6-21-24-8-11(17(26)27)5-14(15)24/h7-8,10,12,15,24H,6,9,11H2,1-5H3,(H2,22,27);5-6,8,10,13,22H,7,9H2,1-4H3,(H2,20,25)(H,26,27)/t12-,15+;10-,13+/m00/s1
• InChIKey: KZHATNJODDNRSR-ODHYKRQBSA-N
• XLogP: 4.08
• TPSA: 267.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.93
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate?

The IUPAC name of 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 159284071) is 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate.

What is the SMILES notation for 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate?

The canonical SMILES for 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cc2c(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C)c(C(N)=O)cnn2c1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(C(=O)O)cc12.

What is the InChIKey of 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate?

The InChIKey is KZHATNJODDNRSR-ODHYKRQBSA-N. The full InChI is InChI=1S/C21H29N5O5.C19H25N5O5/c1-6-30-19(28)13-7-16-17(14(18(22)27)8-23-26(16)10-13)24-15-11-25(9-12(15)2)20(29)31-21(3,4)5;1-10-7-23(18(28)29-19(2,3)4)9-13(10)22-15-12(16(20)25)6-21-24-8-11(17(26)27)5-14(15)24/h7-8,10,12,15,24H,6,9,11H2,1-5H3,(H2,22,27);5-6,8,10,13,22H,7,9H2,1-4H3,(H2,20,25)(H,26,27)/t12-,15+;10-,13+/m00/s1.

What are the key properties of 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate?

3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 834.93 g/mol, XLogP of 4.08, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 159284071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).