1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one

C56H72N10O9 — CID 123830535

IUPAC1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one
SMILESCOC(O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(CCc2cccc(C(=O)N4CCOCC4)c2)n2c-3cc3cc(-c4cnc(C5CCCN5C(O)C(NC(O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C56H72N10O9/c1-32(2)48(61-55(70)72-5)53(68)64-20-8-12-43(64)50-57-30-40(59-50)35-16-18-42-38(27-35)28-45-39-17-15-36(41-31-58-51(60-41)44-13-9-21-65(44)54(69)49(33(3)4)62-56(71)73-6)29-46(39)75-47(66(42)45)19-14-34-10-7-11-37(26-34)52(67)63-22-24-74-25-23-63/h7,10-11,15-18,26-33,43-44,47-49,53,55-56,61-62,68,70-71H,8-9,12-14,19-25H2,1-6H3,(H,57,59)(H,58,60)
InChIKeyYNXQFHVIUPGMLV-UHFFFAOYSA-N
MW1029.25 g/mol
LogP6.28
Rot. Bonds19

About 1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one

1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one (PubChem CID 123830535) has the molecular formula C56H72N10O9 and a molecular weight of 1029.25 g/mol. Its IUPAC name is 1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one
PubChem CID123830535
Molecular FormulaC56H72N10O9
Molecular Weight1029.25 g/mol
Exact Mass1028.55
IUPAC Name1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one
SMILESCOC(O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(CCc2cccc(C(=O)N4CCOCC4)c2)n2c-3cc3cc(-c4cnc(C5CCCN5C(O)C(NC(O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C56H72N10O9/c1-32(2)48(61-55(70)72-5)53(68)64-20-8-12-43(64)50-57-30-40(59-50)35-16-18-42-38(27-35)28-45-39-17-15-36(41-31-58-51(60-41)44-13-9-21-65(44)54(69)49(33(3)4)62-56(71)73-6)29-46(39)75-47(66(42)45)19-14-34-10-7-11-37(26-34)52(67)63-22-24-74-25-23-63/h7,10-11,15-18,26-33,43-44,47-49,53,55-56,61-62,68,70-71H,8-9,12-14,19-25H2,1-6H3,(H,57,59)(H,58,60)
InChIKeyYNXQFHVIUPGMLV-UHFFFAOYSA-N
XLogP6.28
TPSA227.82 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001029.25
LogP ≤ 56.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one 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-[(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-[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-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682800
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-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-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682880
US11053243, Example 189a
CID 68052878
methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71571821

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one?
The IUPAC name of 1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one (CID 123830535) is 1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one is COC(O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(CCc2cccc(C(=O)N4CCOCC4)c2)n2c-3cc3cc(-c4cnc(C5CCCN5C(O)C(NC(O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.
What is the InChIKey of 1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one?
The InChIKey is YNXQFHVIUPGMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72N10O9/c1-32(2)48(61-55(70)72-5)53(68)64-20-8-12-43(64)50-57-30-40(59-50)35-16-18-42-38(27-35)28-45-39-17-15-36(41-31-58-51(60-41)44-13-9-21-65(44)54(69)49(33(3)4)62-56(71)73-6)29-46(39)75-47(66(42)45)19-14-34-10-7-11-37(26-34)52(67)63-22-24-74-25-23-63/h7,10-11,15-18,26-33,43-44,47-49,53,55-56,61-62,68,70-71H,8-9,12-14,19-25H2,1-6H3,(H,57,59)(H,58,60).
What are the key properties of 1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one?
1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one has a molecular weight of 1029.25 g/mol, XLogP of 6.28, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-one is sourced from PubChem (CID 123830535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).