tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate

C31H37N3O7 — CID 11249973

IUPACtert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1OC)[C@@H](COCc1ccccc1)N1C(=O)[C@@H]3C[C@@H](C(=O)OC(C)(C)C)[C@H](C1=C2)N3C
InChIInChI=1S/C31H37N3O7/c1-31(2,3)41-29(36)20-15-23-28(35)34-22(26(20)33(23)4)14-19-12-13-21(32-30(37)39-6)27(38-5)25(19)24(34)17-40-16-18-10-8-7-9-11-18/h7-14,20,23-24,26H,15-17H2,1-6H3,(H,32,37)/t20-,23+,24-,26-/m1/s1
InChIKeyVFFVGFLZUIHELD-JOXZGHKQSA-N
MW563.65 g/mol
LogP4.36
Rot. Bonds7

About tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate

tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate (PubChem CID 11249973) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate
PubChem CID11249973
Molecular FormulaC31H37N3O7
Molecular Weight563.65 g/mol
Exact Mass563.26
IUPAC Nametert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1OC)[C@@H](COCc1ccccc1)N1C(=O)[C@@H]3C[C@@H](C(=O)OC(C)(C)C)[C@H](C1=C2)N3C
InChIInChI=1S/C31H37N3O7/c1-31(2,3)41-29(36)20-15-23-28(35)34-22(26(20)33(23)4)14-19-12-13-21(32-30(37)39-6)27(38-5)25(19)24(34)17-40-16-18-10-8-7-9-11-18/h7-14,20,23-24,26H,15-17H2,1-6H3,(H,32,37)/t20-,23+,24-,26-/m1/s1
InChIKeyVFFVGFLZUIHELD-JOXZGHKQSA-N
XLogP4.36
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate with MolForge

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Related Compounds

cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
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CID 102228025
tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate
CID 131735445
(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one
CID 11679056
tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
CID 67264350
methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate
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tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
(1S,2R,10R)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 91212920
tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate
CID 135049682
3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate
CID 150984275
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1-carboxylate;methanol
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CID 54226907

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate?
The IUPAC name of tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate (CID 11249973) is tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate.
What is the SMILES notation for tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate?
The canonical SMILES for tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate is COC(=O)Nc1ccc2c(c1OC)[C@@H](COCc1ccccc1)N1C(=O)[C@@H]3C[C@@H](C(=O)OC(C)(C)C)[C@H](C1=C2)N3C.
What is the InChIKey of tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate?
The InChIKey is VFFVGFLZUIHELD-JOXZGHKQSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-31(2,3)41-29(36)20-15-23-28(35)34-22(26(20)33(23)4)14-19-12-13-21(32-30(37)39-6)27(38-5)25(19)24(34)17-40-16-18-10-8-7-9-11-18/h7-14,20,23-24,26H,15-17H2,1-6H3,(H,32,37)/t20-,23+,24-,26-/m1/s1.
What are the key properties of tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate?
tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate has a molecular weight of 563.65 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,10S,13S,15R)-8-methoxy-7-(methoxycarbonylamino)-16-methyl-12-oxo-10-(phenylmethoxymethyl)-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4(9),5,7-tetraene-15-carboxylate is sourced from PubChem (CID 11249973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).