methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C42H51N9O6 — CID 70843757

About methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 70843757) has the molecular formula C42H51N9O6 and a molecular weight of 777.93 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 70843757
• Molecular Formula: C42H51N9O6
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.40
• IUPAC Name: methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC[C@H](C)[C@H](NC1OCO1)C(=O)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc4nc([C@@H]5CCCN5C(=O)CNC(=O)OC)[nH]c4c3)c3ccccc3)cc2[nH]1
• InChI: InChI=1S/C42H51N9O6/c1-4-26(2)37(48-42-56-25-57-42)40(53)51-19-9-13-35(51)39-45-31-17-15-28(21-33(31)47-39)24-49(29-10-6-5-7-11-29)23-27-14-16-30-32(20-27)46-38(44-30)34-12-8-18-50(34)36(52)22-43-41(54)55-3/h5-7,10-11,14-17,20-21,26,34-35,37,42,48H,4,8-9,12-13,18-19,22-25H2,1-3H3,(H,43,54)(H,44,46)(H,45,47)/t26-,34-,35-,37-/m0/s1
• InChIKey: JDRVAVPZHNBCRM-JQODTUQTSA-N
• XLogP: 5.62
• TPSA: 170.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.93
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 70843757) is methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CC[C@H](C)[C@H](NC1OCO1)C(=O)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc4nc([C@@H]5CCCN5C(=O)CNC(=O)OC)[nH]c4c3)c3ccccc3)cc2[nH]1.

What is the InChIKey of methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is JDRVAVPZHNBCRM-JQODTUQTSA-N. The full InChI is InChI=1S/C42H51N9O6/c1-4-26(2)37(48-42-56-25-57-42)40(53)51-19-9-13-35(51)39-45-31-17-15-28(21-33(31)47-39)24-49(29-10-6-5-7-11-29)23-27-14-16-30-32(20-27)46-38(44-30)34-12-8-18-50(34)36(52)22-43-41(54)55-3/h5-7,10-11,14-17,20-21,26,34-35,37,42,48H,4,8-9,12-13,18-19,22-25H2,1-3H3,(H,43,54)(H,44,46)(H,45,47)/t26-,34-,35-,37-/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 777.93 g/mol, XLogP of 5.62, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S,3S)-2-(1,3-dioxetan-2-ylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70843757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).