methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate

C31H47N5O7 — CID 170329589

About methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate

methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate (PubChem CID 170329589) has the molecular formula C31H47N5O7 and a molecular weight of 601.75 g/mol. Its IUPAC name is methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate.

Molecular Properties

• Compound Name: methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
• PubChem CID: 170329589
• Molecular Formula: C31H47N5O7
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.35
• IUPAC Name: methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
• SMILES: COC(=O)CCCCCCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)c1ccc2c(c1)c(OC)nn2C)C(C)(C)C
• InChI: InChI=1S/C31H47N5O7/c1-19(20-14-15-23-22(16-20)29(43-7)34-35(23)5)32-28(40)24-17-21(37)18-36(24)30(41)27(31(2,3)4)33-25(38)12-10-8-9-11-13-26(39)42-6/h14-16,19,21,24,27,37H,8-13,17-18H2,1-7H3,(H,32,40)(H,33,38)/t19?,21-,24+,27?/m1/s1
• InChIKey: AGHXNMTZKAJRDB-MIDGRQRRSA-N
• XLogP: 2.77
• TPSA: 152.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The IUPAC name of methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate (CID 170329589) is methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate.

What is the SMILES notation for methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The canonical SMILES for methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)c1ccc2c(c1)c(OC)nn2C)C(C)(C)C.

What is the InChIKey of methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The InChIKey is AGHXNMTZKAJRDB-MIDGRQRRSA-N. The full InChI is InChI=1S/C31H47N5O7/c1-19(20-14-15-23-22(16-20)29(43-7)34-35(23)5)32-28(40)24-17-21(37)18-36(24)30(41)27(31(2,3)4)33-25(38)12-10-8-9-11-13-26(39)42-6/h14-16,19,21,24,27,37H,8-13,17-18H2,1-7H3,(H,32,40)(H,33,38)/t19?,21-,24+,27?/m1/s1.

What are the key properties of methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate has a molecular weight of 601.75 g/mol, XLogP of 2.77, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[[1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoate is sourced from PubChem (CID 170329589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).