methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate

C39H45N9O4 — CID 70648939

About methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate (PubChem CID 70648939) has the molecular formula C39H45N9O4 and a molecular weight of 703.85 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate
• PubChem CID: 70648939
• Molecular Formula: C39H45N9O4
• Molecular Weight: 703.85 g/mol
• Exact Mass: 703.36
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate
• SMILES: CCC[C@H](N)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)ccc4n3)cc2[nH]1
• InChI: InChI=1S/C39H45N9O4/c1-3-6-26(40)37(49)47-17-5-8-33(47)36-43-29-16-13-25(20-30(29)44-36)28-14-11-23-19-24(12-15-27(23)42-28)31-21-41-35(45-31)32-7-4-18-48(32)38(50)34(22-9-10-22)46-39(51)52-2/h11-16,19-22,26,32-34H,3-10,17-18,40H2,1-2H3,(H,41,45)(H,43,44)(H,46,51)/t26-,32-,33-,34-/m0/s1
• InChIKey: VHQCIONIVOJPRJ-OPPLUPLLSA-N
• XLogP: 5.76
• TPSA: 175.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.85
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate (CID 70648939) is methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate is CCC[C@H](N)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)ccc4n3)cc2[nH]1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate?

The InChIKey is VHQCIONIVOJPRJ-OPPLUPLLSA-N. The full InChI is InChI=1S/C39H45N9O4/c1-3-6-26(40)37(49)47-17-5-8-33(47)36-43-29-16-13-25(20-30(29)44-36)28-14-11-23-19-24(12-15-27(23)42-28)31-21-41-35(45-31)32-7-4-18-48(32)38(50)34(22-9-10-22)46-39(51)52-2/h11-16,19-22,26,32-34H,3-10,17-18,40H2,1-2H3,(H,41,45)(H,43,44)(H,46,51)/t26-,32-,33-,34-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate has a molecular weight of 703.85 g/mol, XLogP of 5.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-aminopentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate is sourced from PubChem (CID 70648939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).