methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H62N8O7 — CID 139299442

About methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139299442) has the molecular formula C51H62N8O7 and a molecular weight of 899.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139299442
• Molecular Formula: C51H62N8O7
• Molecular Weight: 899.11 g/mol
• Exact Mass: 898.47
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@H](COCC8CCCC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C51H62N8O7/c1-28(2)42(56-50(62)64-5)48(60)58-21-9-12-40(58)46-52-38-19-15-34-23-32(13-17-36(34)44(38)54-46)33-14-18-37-35(24-33)16-20-39-45(37)55-47(53-39)41-22-31(27-66-26-30-10-7-8-11-30)25-59(41)49(61)43(29(3)4)57-51(63)65-6/h13-20,23-24,28-31,40-43H,7-12,21-22,25-27H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t31-,40-,41-,42-,43-/m0/s1
• InChIKey: ANOQTXRNQBPDKX-KPZWOUCOSA-N
• XLogP: 8.93
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.11
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139299442) is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@H](COCC8CCCC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ANOQTXRNQBPDKX-KPZWOUCOSA-N. The full InChI is InChI=1S/C51H62N8O7/c1-28(2)42(56-50(62)64-5)48(60)58-21-9-12-40(58)46-52-38-19-15-34-23-32(13-17-36(34)44(38)54-46)33-14-18-37-35(24-33)16-20-39-45(37)55-47(53-39)41-22-31(27-66-26-30-10-7-8-11-30)25-59(41)49(61)43(29(3)4)57-51(63)65-6/h13-20,23-24,28-31,40-43H,7-12,21-22,25-27H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t31-,40-,41-,42-,43-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 899.11 g/mol, XLogP of 8.93, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139299442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).