(6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide

C45H54N8O6S — CID 170680488

About (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide

(6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide (PubChem CID 170680488) has the molecular formula C45H54N8O6S and a molecular weight of 835.04 g/mol. Its IUPAC name is (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide
• PubChem CID: 170680488
• Molecular Formula: C45H54N8O6S
• Molecular Weight: 835.04 g/mol
• Exact Mass: 834.39
• IUPAC Name: (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@@H]2CCc3[nH]c4nnc(-c5ccccc5O)cc4c3C2)C(C)(C)C)cc1
• InChI: InChI=1S/C45H54N8O6S/c1-26-39(60-25-48-26)28-15-13-27(14-16-28)23-47-43(58)36-21-30(54)24-53(36)44(59)40(45(2,3)4)50-38(56)12-6-5-9-19-46-42(57)29-17-18-34-32(20-29)33-22-35(51-52-41(33)49-34)31-10-7-8-11-37(31)55/h7-8,10-11,13-16,22,25,29-30,36,40,54-55H,5-6,9,12,17-21,23-24H2,1-4H3,(H,46,57)(H,47,58)(H,49,52)(H,50,56)/t29-,30-,36+,40-/m1/s1
• InChIKey: OZJVFSYYIRQTPF-BRUTYGIBSA-N
• XLogP: 5.35
• TPSA: 202.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.04
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide?

The IUPAC name of (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide (CID 170680488) is (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide.

What is the SMILES notation for (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide?

The canonical SMILES for (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@@H]2CCc3[nH]c4nnc(-c5ccccc5O)cc4c3C2)C(C)(C)C)cc1.

What is the InChIKey of (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide?

The InChIKey is OZJVFSYYIRQTPF-BRUTYGIBSA-N. The full InChI is InChI=1S/C45H54N8O6S/c1-26-39(60-25-48-26)28-15-13-27(14-16-28)23-47-43(58)36-21-30(54)24-53(36)44(59)40(45(2,3)4)50-38(56)12-6-5-9-19-46-42(57)29-17-18-34-32(20-29)33-22-35(51-52-41(33)49-34)31-10-7-8-11-37(31)55/h7-8,10-11,13-16,22,25,29-30,36,40,54-55H,5-6,9,12,17-21,23-24H2,1-4H3,(H,46,57)(H,47,58)(H,49,52)(H,50,56)/t29-,30-,36+,40-/m1/s1.

What are the key properties of (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide?

(6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide has a molecular weight of 835.04 g/mol, XLogP of 5.35, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-3-(2-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]indole-6-carboxamide is sourced from PubChem (CID 170680488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).