benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate

C44H52N4O8 — CID 70934926

IUPACbenzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate
SMILESCOc1cc(OCCc2ccc(C)cc2)cc(OC)c1CN[C@H]1C[C@H]2COc3cccc(c3)C(=O)N(C)CCC[C@H](NC(=O)OCc3ccccc3)C(=O)N2C1
InChIInChI=1S/C44H52N4O8/c1-30-15-17-31(18-16-30)19-21-54-37-24-40(52-3)38(41(25-37)53-4)26-45-34-23-35-29-55-36-13-8-12-33(22-36)42(49)47(2)20-9-14-39(43(50)48(35)27-34)46-44(51)56-28-32-10-6-5-7-11-32/h5-8,10-13,15-18,22,24-25,34-35,39,45H,9,14,19-21,23,26-29H2,1-4H3,(H,46,51)/t34-,35-,39-/m0/s1
InChIKeyOEUGYLBEBKYXEN-FOHSLPDOSA-N
MW764.92 g/mol
LogP5.93
Rot. Bonds12

About benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate

benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate (PubChem CID 70934926) has the molecular formula C44H52N4O8 and a molecular weight of 764.92 g/mol. Its IUPAC name is benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate
PubChem CID70934926
Molecular FormulaC44H52N4O8
Molecular Weight764.92 g/mol
Exact Mass764.38
IUPAC Namebenzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate
SMILESCOc1cc(OCCc2ccc(C)cc2)cc(OC)c1CN[C@H]1C[C@H]2COc3cccc(c3)C(=O)N(C)CCC[C@H](NC(=O)OCc3ccccc3)C(=O)N2C1
InChIInChI=1S/C44H52N4O8/c1-30-15-17-31(18-16-30)19-21-54-37-24-40(52-3)38(41(25-37)53-4)26-45-34-23-35-29-55-36-13-8-12-33(22-36)42(49)47(2)20-9-14-39(43(50)48(35)27-34)46-44(51)56-28-32-10-6-5-7-11-32/h5-8,10-13,15-18,22,24-25,34-35,39,45H,9,14,19-21,23,26-29H2,1-4H3,(H,46,51)/t34-,35-,39-/m0/s1
InChIKeyOEUGYLBEBKYXEN-FOHSLPDOSA-N
XLogP5.93
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate with MolForge

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Related Compounds

N-[(4S,6S,10S)-14-methyl-10-[(2-naphthalen-1-ylacetyl)amino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-6-yl]-2-(4-phenylphenyl)acetamide
CID 50996683
2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate
CID 140753565
N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide
CID 89114276
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
2-[(3R)-3-[(4-methylphenyl)methoxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 142159179
N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide
CID 50997032
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
CID 102161990
[(1R,3R,4S)-3-amino-4-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566432
[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566396
benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate
CID 122401327
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate?
The IUPAC name of benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate (CID 70934926) is benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate?
The canonical SMILES for benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate is COc1cc(OCCc2ccc(C)cc2)cc(OC)c1CN[C@H]1C[C@H]2COc3cccc(c3)C(=O)N(C)CCC[C@H](NC(=O)OCc3ccccc3)C(=O)N2C1.
What is the InChIKey of benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate?
The InChIKey is OEUGYLBEBKYXEN-FOHSLPDOSA-N. The full InChI is InChI=1S/C44H52N4O8/c1-30-15-17-31(18-16-30)19-21-54-37-24-40(52-3)38(41(25-37)53-4)26-45-34-23-35-29-55-36-13-8-12-33(22-36)42(49)47(2)20-9-14-39(43(50)48(35)27-34)46-44(51)56-28-32-10-6-5-7-11-32/h5-8,10-13,15-18,22,24-25,34-35,39,45H,9,14,19-21,23,26-29H2,1-4H3,(H,46,51)/t34-,35-,39-/m0/s1.
What are the key properties of benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate?
benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate has a molecular weight of 764.92 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate is sourced from PubChem (CID 70934926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).