[(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate

C49H47N9O7 — CID 123891488

IUPAC[(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate
SMILESCc1cc(-c2cnc(C3CCCN3C(=O)[C@H](OC(N)=O)c3ccccc3)[nH]2)cc2c1-c1cc3cc(-c4cnc(C5CCCN5C(=O)[C@H](OC(N)=O)c5ccccc5)[nH]4)ccc3n1C(C)O2
InChIInChI=1S/C49H47N9O7/c1-27-21-32(35-26-53-45(55-35)38-16-10-20-57(38)47(60)43(65-49(51)62)30-13-7-4-8-14-30)24-40-41(27)39-23-33-22-31(17-18-36(33)58(39)28(2)63-40)34-25-52-44(54-34)37-15-9-19-56(37)46(59)42(64-48(50)61)29-11-5-3-6-12-29/h3-8,11-14,17-18,21-26,28,37-38,42-43H,9-10,15-16,19-20H2,1-2H3,(H2,50,61)(H2,51,62)(H,52,54)(H,53,55)/t28?,37?,38?,42-,43-/m1/s1
InChIKeyNTFQKSTUEAWHLC-MZPCXRMRSA-N
MW873.97 g/mol
LogP8.31
Rot. Bonds10

About [(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate

[(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate (PubChem CID 123891488) has the molecular formula C49H47N9O7 and a molecular weight of 873.97 g/mol. Its IUPAC name is [(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate.

Molecular Properties

Compound Name[(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate
PubChem CID123891488
Molecular FormulaC49H47N9O7
Molecular Weight873.97 g/mol
Exact Mass873.36
IUPAC Name[(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate
SMILESCc1cc(-c2cnc(C3CCCN3C(=O)[C@H](OC(N)=O)c3ccccc3)[nH]2)cc2c1-c1cc3cc(-c4cnc(C5CCCN5C(=O)[C@H](OC(N)=O)c5ccccc5)[nH]4)ccc3n1C(C)O2
InChIInChI=1S/C49H47N9O7/c1-27-21-32(35-26-53-45(55-35)38-16-10-20-57(38)47(60)43(65-49(51)62)30-13-7-4-8-14-30)24-40-41(27)39-23-33-22-31(17-18-36(33)58(39)28(2)63-40)34-25-52-44(54-34)37-15-9-19-56(37)46(59)42(64-48(50)61)29-11-5-3-6-12-29/h3-8,11-14,17-18,21-26,28,37-38,42-43H,9-10,15-16,19-20H2,1-2H3,(H2,50,61)(H2,51,62)(H,52,54)(H,53,55)/t28?,37?,38?,42-,43-/m1/s1
InChIKeyNTFQKSTUEAWHLC-MZPCXRMRSA-N
XLogP8.31
TPSA216.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.97
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate with MolForge

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Related Compounds

Velpatasvir
CID 67683363
Elbasvir
CID 71661251
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57330524
methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66555870
methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-hexaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66556208
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67681739
methyl {(2S)-1-[(2S,4S)-2-(5-{2-[(2S,4S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methyl butanoyl}-4-methoxymethylpyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 67681964
methyl {(2S)-1-[(2S)-2-(5-{2-[(2S,4S)-4-ethoxy-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 67682290
methyl N-[(1R)-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682300
methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682380
methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682413
methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682530

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate?
The IUPAC name of [(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate (CID 123891488) is [(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate.
What is the SMILES notation for [(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate?
The canonical SMILES for [(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate is Cc1cc(-c2cnc(C3CCCN3C(=O)[C@H](OC(N)=O)c3ccccc3)[nH]2)cc2c1-c1cc3cc(-c4cnc(C5CCCN5C(=O)[C@H](OC(N)=O)c5ccccc5)[nH]4)ccc3n1C(C)O2.
What is the InChIKey of [(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate?
The InChIKey is NTFQKSTUEAWHLC-MZPCXRMRSA-N. The full InChI is InChI=1S/C49H47N9O7/c1-27-21-32(35-26-53-45(55-35)38-16-10-20-57(38)47(60)43(65-49(51)62)30-13-7-4-8-14-30)24-40-41(27)39-23-33-22-31(17-18-36(33)58(39)28(2)63-40)34-25-52-44(54-34)37-15-9-19-56(37)46(59)42(64-48(50)61)29-11-5-3-6-12-29/h3-8,11-14,17-18,21-26,28,37-38,42-43H,9-10,15-16,19-20H2,1-2H3,(H2,50,61)(H2,51,62)(H,52,54)(H,53,55)/t28?,37?,38?,42-,43-/m1/s1.
What are the key properties of [(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate?
[(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate has a molecular weight of 873.97 g/mol, XLogP of 8.31, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[2-[5-[3-[2-[1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,6-dimethyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate is sourced from PubChem (CID 123891488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).