methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate

C46H55N9O6 — CID 155543321

IUPACmethyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)[nH]5)ccc4c3)cc2[nH]1)C1CCCC1
InChIInChI=1S/C46H55N9O6/c1-60-45(58)51-39(27-9-3-4-10-27)43(56)54-21-7-13-37(54)41-47-26-36(50-41)33-18-17-29-23-30(15-16-31(29)24-33)32-19-20-34-35(25-32)49-42(48-34)38-14-8-22-55(38)44(57)52-40(53-46(59)61-2)28-11-5-6-12-28/h15-20,23-28,37-40H,3-14,21-22H2,1-2H3,(H,47,50)(H,48,49)(H,51,58)(H,52,57)(H,53,59)/t37-,38-,39-,40-/m0/s1
InChIKeyRPQHRRZYFKAUAT-YKKXUYLKSA-N
MW830.00 g/mol
LogP8.07
Rot. Bonds10

About methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate

methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate (PubChem CID 155543321) has the molecular formula C46H55N9O6 and a molecular weight of 830.00 g/mol. Its IUPAC name is methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate
PubChem CID155543321
Molecular FormulaC46H55N9O6
Molecular Weight830.00 g/mol
Exact Mass829.43
IUPAC Namemethyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)[nH]5)ccc4c3)cc2[nH]1)C1CCCC1
InChIInChI=1S/C46H55N9O6/c1-60-45(58)51-39(27-9-3-4-10-27)43(56)54-21-7-13-37(54)41-47-26-36(50-41)33-18-17-29-23-30(15-16-31(29)24-33)32-19-20-34-35(25-32)49-42(48-34)38-14-8-22-55(38)44(57)52-40(53-46(59)61-2)28-11-5-6-12-28/h15-20,23-28,37-40H,3-14,21-22H2,1-2H3,(H,47,50)(H,48,49)(H,51,58)(H,52,57)(H,53,59)/t37-,38-,39-,40-/m0/s1
InChIKeyRPQHRRZYFKAUAT-YKKXUYLKSA-N
XLogP8.07
TPSA186.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.00
LogP ≤ 58.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate?
The IUPAC name of methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate (CID 155543321) is methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate.
What is the SMILES notation for methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate?
The canonical SMILES for methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate is COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)[nH]5)ccc4c3)cc2[nH]1)C1CCCC1.
What is the InChIKey of methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate?
The InChIKey is RPQHRRZYFKAUAT-YKKXUYLKSA-N. The full InChI is InChI=1S/C46H55N9O6/c1-60-45(58)51-39(27-9-3-4-10-27)43(56)54-21-7-13-37(54)41-47-26-36(50-41)33-18-17-29-23-30(15-16-31(29)24-33)32-19-20-34-35(25-32)49-42(48-34)38-14-8-22-55(38)44(57)52-40(53-46(59)61-2)28-11-5-6-12-28/h15-20,23-28,37-40H,3-14,21-22H2,1-2H3,(H,47,50)(H,48,49)(H,51,58)(H,52,57)(H,53,59)/t37-,38-,39-,40-/m0/s1.
What are the key properties of methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate?
methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate has a molecular weight of 830.00 g/mol, XLogP of 8.07, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(S)-cyclopentyl-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]methyl]carbamate is sourced from PubChem (CID 155543321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).