methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate

C46H55N9O8 — CID 155559011

IUPACmethyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2[nH]1)C1CCOCC1
InChIInChI=1S/C46H55N9O8/c1-60-45(58)51-39(27-13-19-62-20-14-27)43(56)54-17-3-5-37(54)41-47-26-36(50-41)33-10-9-29-23-30(7-8-31(29)24-33)32-11-12-34-35(25-32)49-42(48-34)38-6-4-18-55(38)44(57)52-40(53-46(59)61-2)28-15-21-63-22-16-28/h7-12,23-28,37-40H,3-6,13-22H2,1-2H3,(H,47,50)(H,48,49)(H,51,58)(H,52,57)(H,53,59)/t37-,38-,39-,40-/m0/s1
InChIKeyUGPGGLRZHVFWGS-YKKXUYLKSA-N
MW862.00 g/mol
LogP6.54
Rot. Bonds10

About methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate

methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate (PubChem CID 155559011) has the molecular formula C46H55N9O8 and a molecular weight of 862.00 g/mol. Its IUPAC name is methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate
PubChem CID155559011
Molecular FormulaC46H55N9O8
Molecular Weight862.00 g/mol
Exact Mass861.42
IUPAC Namemethyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2[nH]1)C1CCOCC1
InChIInChI=1S/C46H55N9O8/c1-60-45(58)51-39(27-13-19-62-20-14-27)43(56)54-17-3-5-37(54)41-47-26-36(50-41)33-10-9-29-23-30(7-8-31(29)24-33)32-11-12-34-35(25-32)49-42(48-34)38-6-4-18-55(38)44(57)52-40(53-46(59)61-2)28-15-21-63-22-16-28/h7-12,23-28,37-40H,3-6,13-22H2,1-2H3,(H,47,50)(H,48,49)(H,51,58)(H,52,57)(H,53,59)/t37-,38-,39-,40-/m0/s1
InChIKeyUGPGGLRZHVFWGS-YKKXUYLKSA-N
XLogP6.54
TPSA205.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.00
LogP ≤ 56.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate?
The IUPAC name of methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate (CID 155559011) is methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate?
The canonical SMILES for methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)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)C6CCOCC6)[nH]5)ccc4c3)cc2[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate?
The InChIKey is UGPGGLRZHVFWGS-YKKXUYLKSA-N. The full InChI is InChI=1S/C46H55N9O8/c1-60-45(58)51-39(27-13-19-62-20-14-27)43(56)54-17-3-5-37(54)41-47-26-36(50-41)33-10-9-29-23-30(7-8-31(29)24-33)32-11-12-34-35(25-32)49-42(48-34)38-6-4-18-55(38)44(57)52-40(53-46(59)61-2)28-15-21-63-22-16-28/h7-12,23-28,37-40H,3-6,13-22H2,1-2H3,(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)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate?
methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate has a molecular weight of 862.00 g/mol, XLogP of 6.54, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate is sourced from PubChem (CID 155559011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).