benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H38N2O5 — CID 110076212

IUPACbenzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)C[C@H]3C[C@@H]21
InChIInChI=1S/C34H38N2O5/c1-34(2)27-20-25-21-36(18-17-29(25)40-31(27)26-15-9-10-16-30(26)41-34)32(37)28(19-23-11-5-3-6-12-23)35-33(38)39-22-24-13-7-4-8-14-24/h3-16,25,27-29,31H,17-22H2,1-2H3,(H,35,38)/t25-,27+,28+,29+,31-/m1/s1
InChIKeyCDAYYZUOENCUFD-GXPIJPPGSA-N
MW554.69 g/mol
LogP5.69
Rot. Bonds6

About benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 110076212) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID110076212
Molecular FormulaC34H38N2O5
Molecular Weight554.69 g/mol
Exact Mass554.28
IUPAC Namebenzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)C[C@H]3C[C@@H]21
InChIInChI=1S/C34H38N2O5/c1-34(2)27-20-25-21-36(18-17-29(25)40-31(27)26-15-9-10-16-30(26)41-34)32(37)28(19-23-11-5-3-6-12-23)35-33(38)39-22-24-13-7-4-8-14-24/h3-16,25,27-29,31H,17-22H2,1-2H3,(H,35,38)/t25-,27+,28+,29+,31-/m1/s1
InChIKeyCDAYYZUOENCUFD-GXPIJPPGSA-N
XLogP5.69
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxopropan-2-yl]carbamate
CID 110144568
benzyl N-[(2S)-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129457064
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxopropan-2-yl]carbamate
CID 110144482
2-[2-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-2-oxoethoxy]acetic acid
CID 110160232
tert-butyl N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 129459013
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 110144617
N-[(2S)-1-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
CID 110144495
tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-1-oxobutan-2-yl]carbamate
CID 110144509
N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 129455228
2-[[2-[(1R,10R,12R,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]acetyl]amino]benzoic acid
CID 110147927
N-[(2R)-1-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-1-oxopropan-2-yl]acetamide
CID 110144395
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 110076212) is benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)C[C@H]3C[C@@H]21.
What is the InChIKey of benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is CDAYYZUOENCUFD-GXPIJPPGSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-34(2)27-20-25-21-36(18-17-29(25)40-31(27)26-15-9-10-16-30(26)41-34)32(37)28(19-23-11-5-3-6-12-23)35-33(38)39-22-24-13-7-4-8-14-24/h3-16,25,27-29,31H,17-22H2,1-2H3,(H,35,38)/t25-,27+,28+,29+,31-/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 554.69 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 110076212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).