methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C52H56N8O6 — CID 146519293

About methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 146519293) has the molecular formula C52H56N8O6 and a molecular weight of 889.07 g/mol. Its IUPAC name is methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 146519293
• Molecular Formula: C52H56N8O6
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.43
• IUPAC Name: methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)C(NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@H](COC)CN7C(=O)[C@H](NC(=O)C7CC7)c7ccccc7)nc65)c4)ccc32)[nH]1
• InChI: InChI=1S/C52H56N8O6/c1-5-29(2)43(58-52(64)66-4)50(62)59-23-9-12-41(59)47-53-39-21-17-35-25-33(15-19-37(35)45(39)55-47)34-16-20-38-36(26-34)18-22-40-46(38)56-48(54-40)42-24-30(28-65-3)27-60(42)51(63)44(31-10-7-6-8-11-31)57-49(61)32-13-14-32/h6-8,10-11,15-22,25-26,29-30,32,41-44H,5,9,12-14,23-24,27-28H2,1-4H3,(H,53,55)(H,54,56)(H,57,61)(H,58,64)/t29-,30-,41-,42-,43?,44+/m0/s1
• InChIKey: JMUDJVFOLXATKT-ZTNWLQJLSA-N
• XLogP: 8.65
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 146519293) is methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)C(NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@H](COC)CN7C(=O)[C@H](NC(=O)C7CC7)c7ccccc7)nc65)c4)ccc32)[nH]1.

What is the InChIKey of methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is JMUDJVFOLXATKT-ZTNWLQJLSA-N. The full InChI is InChI=1S/C52H56N8O6/c1-5-29(2)43(58-52(64)66-4)50(62)59-23-9-12-41(59)47-53-39-21-17-35-25-33(15-19-37(35)45(39)55-47)34-16-20-38-36(26-34)18-22-40-46(38)56-48(54-40)42-24-30(28-65-3)27-60(42)51(63)44(31-10-7-6-8-11-31)57-49(61)32-13-14-32/h6-8,10-11,15-22,25-26,29-30,32,41-44H,5,9,12-14,23-24,27-28H2,1-4H3,(H,53,55)(H,54,56)(H,57,61)(H,58,64)/t29-,30-,41-,42-,43?,44+/m0/s1.

What are the key properties of methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 889.07 g/mol, XLogP of 8.65, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 146519293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).