methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C44H53N9O7 — CID 155531056

IUPACmethyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]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)C(C)C
InChIInChI=1S/C44H53N9O7/c1-25(2)38(51-44(57)59-4)50-42(55)53-18-6-8-36(53)40-46-32-14-13-30(23-33(32)47-40)28-9-10-29-22-31(12-11-27(29)21-28)34-24-45-39(48-34)35-7-5-17-52(35)41(54)37(49-43(56)58-3)26-15-19-60-20-16-26/h9-14,21-26,35-38H,5-8,15-20H2,1-4H3,(H,45,48)(H,46,47)(H,49,56)(H,50,55)(H,51,57)/t35-,36-,37-,38-/m0/s1
InChIKeyKGQWUBRADCZADK-ZQWQDMLBSA-N
MW819.96 g/mol
LogP6.77
Rot. Bonds10

About methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 155531056) has the molecular formula C44H53N9O7 and a molecular weight of 819.96 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID155531056
Molecular FormulaC44H53N9O7
Molecular Weight819.96 g/mol
Exact Mass819.41
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]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)C(C)C
InChIInChI=1S/C44H53N9O7/c1-25(2)38(51-44(57)59-4)50-42(55)53-18-6-8-36(53)40-46-32-14-13-30(23-33(32)47-40)28-9-10-29-22-31(12-11-27(29)21-28)34-24-45-39(48-34)35-7-5-17-52(35)41(54)37(49-43(56)58-3)26-15-19-60-20-16-26/h9-14,21-26,35-38H,5-8,15-20H2,1-4H3,(H,45,48)(H,46,47)(H,49,56)(H,50,55)(H,51,57)/t35-,36-,37-,38-/m0/s1
InChIKeyKGQWUBRADCZADK-ZQWQDMLBSA-N
XLogP6.77
TPSA195.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.96
LogP ≤ 56.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 155531056) is methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]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)C(C)C.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is KGQWUBRADCZADK-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H53N9O7/c1-25(2)38(51-44(57)59-4)50-42(55)53-18-6-8-36(53)40-46-32-14-13-30(23-33(32)47-40)28-9-10-29-22-31(12-11-27(29)21-28)34-24-45-39(48-34)35-7-5-17-52(35)41(54)37(49-43(56)58-3)26-15-19-60-20-16-26/h9-14,21-26,35-38H,5-8,15-20H2,1-4H3,(H,45,48)(H,46,47)(H,49,56)(H,50,55)(H,51,57)/t35-,36-,37-,38-/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 819.96 g/mol, XLogP of 6.77, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 155531056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).