methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate

C53H60N10O7 — CID 89043894

IUPACmethyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1[C@H](c2nc3ccc(CN4CCN(c5ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@H](OC(N)O)c7ccccc7)[nH]c6c5)C4=O)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)c1ccccc1
InChIInChI=1S/C53H60N10O7/c1-69-52(67)59-45(32-12-4-2-5-13-32)49(64)62-41-18-10-8-16-34(41)27-43(62)47-55-37-22-20-31(26-39(37)57-47)30-60-24-25-61(53(60)68)36-21-23-38-40(29-36)58-48(56-38)44-28-35-17-9-11-19-42(35)63(44)50(65)46(70-51(54)66)33-14-6-3-7-15-33/h2-7,12-15,20-23,26,29,34-35,41-46,51,66H,8-11,16-19,24-25,27-28,30,54H2,1H3,(H,55,57)(H,56,58)(H,59,67)/t34-,35-,41-,42-,43-,44-,45+,46+,51?/m0/s1
InChIKeyQOWVICJNTPQYCX-OWRBEXGVSA-N
MW949.13 g/mol
LogP7.64
Rot. Bonds12

About methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 89043894) has the molecular formula C53H60N10O7 and a molecular weight of 949.13 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID89043894
Molecular FormulaC53H60N10O7
Molecular Weight949.13 g/mol
Exact Mass948.46
IUPAC Namemethyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1[C@H](c2nc3ccc(CN4CCN(c5ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@H](OC(N)O)c7ccccc7)[nH]c6c5)C4=O)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)c1ccccc1
InChIInChI=1S/C53H60N10O7/c1-69-52(67)59-45(32-12-4-2-5-13-32)49(64)62-41-18-10-8-16-34(41)27-43(62)47-55-37-22-20-31(26-39(37)57-47)30-60-24-25-61(53(60)68)36-21-23-38-40(29-36)58-48(56-38)44-28-35-17-9-11-19-42(35)63(44)50(65)46(70-51(54)66)33-14-6-3-7-15-33/h2-7,12-15,20-23,26,29,34-35,41-46,51,66H,8-11,16-19,24-25,27-28,30,54H2,1H3,(H,55,57)(H,56,58)(H,59,67)/t34-,35-,41-,42-,43-,44-,45+,46+,51?/m0/s1
InChIKeyQOWVICJNTPQYCX-OWRBEXGVSA-N
XLogP7.64
TPSA215.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.13
LogP ≤ 57.64
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-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 89043894) is methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1[C@H](c2nc3ccc(CN4CCN(c5ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@H](OC(N)O)c7ccccc7)[nH]c6c5)C4=O)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is QOWVICJNTPQYCX-OWRBEXGVSA-N. The full InChI is InChI=1S/C53H60N10O7/c1-69-52(67)59-45(32-12-4-2-5-13-32)49(64)62-41-18-10-8-16-34(41)27-43(62)47-55-37-22-20-31(26-39(37)57-47)30-60-24-25-61(53(60)68)36-21-23-38-40(29-36)58-48(56-38)44-28-35-17-9-11-19-42(35)63(44)50(65)46(70-51(54)66)33-14-6-3-7-15-33/h2-7,12-15,20-23,26,29,34-35,41-46,51,66H,8-11,16-19,24-25,27-28,30,54H2,1H3,(H,55,57)(H,56,58)(H,59,67)/t34-,35-,41-,42-,43-,44-,45+,46+,51?/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 949.13 g/mol, XLogP of 7.64, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 89043894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).