methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H45N9O7 — CID 66555871

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)c4ccn-3c24)[nH]1)c1ccccc1
InChIInChI=1S/C48H45N9O7/c1-62-47(60)53-40(28-11-5-3-6-12-28)45(58)56-22-9-15-36(56)43-49-26-33(51-43)30-17-19-35-39(25-30)64-38-20-18-31(32-21-24-55(35)42(32)38)34-27-50-44(52-34)37-16-10-23-57(37)46(59)41(54-48(61)63-2)29-13-7-4-8-14-29/h3-8,11-14,17-21,24-27,36-37,40-41H,9-10,15-16,22-23H2,1-2H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,40+,41+/m0/s1
InChIKeyGGMSDGNZGYYHPR-TZRMAZRKSA-N
MW859.94 g/mol
LogP8.04
Rot. Bonds10

About methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 66555871) has the molecular formula C48H45N9O7 and a molecular weight of 859.94 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID66555871
Molecular FormulaC48H45N9O7
Molecular Weight859.94 g/mol
Exact Mass859.34
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)c4ccn-3c24)[nH]1)c1ccccc1
InChIInChI=1S/C48H45N9O7/c1-62-47(60)53-40(28-11-5-3-6-12-28)45(58)56-22-9-15-36(56)43-49-26-33(51-43)30-17-19-35-39(25-30)64-38-20-18-31(32-21-24-55(35)42(32)38)34-27-50-44(52-34)37-16-10-23-57(37)46(59)41(54-48(61)63-2)29-13-7-4-8-14-29/h3-8,11-14,17-21,24-27,36-37,40-41H,9-10,15-16,22-23H2,1-2H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,40+,41+/m0/s1
InChIKeyGGMSDGNZGYYHPR-TZRMAZRKSA-N
XLogP8.04
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.94
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-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)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 66555871) is methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)c4ccn-3c24)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is GGMSDGNZGYYHPR-TZRMAZRKSA-N. The full InChI is InChI=1S/C48H45N9O7/c1-62-47(60)53-40(28-11-5-3-6-12-28)45(58)56-22-9-15-36(56)43-49-26-33(51-43)30-17-19-35-39(25-30)64-38-20-18-31(32-21-24-55(35)42(32)38)34-27-50-44(52-34)37-16-10-23-57(37)46(59)41(54-48(61)63-2)29-13-7-4-8-14-29/h3-8,11-14,17-21,24-27,36-37,40-41H,9-10,15-16,22-23H2,1-2H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,40+,41+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 859.94 g/mol, XLogP of 8.04, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 66555871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).