benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate

C44H66N6O9 — CID 11445797

IUPACbenzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate
SMILESCN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H]1CCCCCCCCCC[C@@H](NC(=O)OCc2ccccc2)C(=O)N2C[C@@H]3OC(C)(C)C[C@@H]3[C@H]2C(=O)N1)C1CCCCC1
InChIInChI=1S/C44H66N6O9/c1-44(2)25-31-34(59-44)27-50-37(31)39(53)46-32(38(52)40(54)45-26-35(51)48-36(42(56)49(3)4)30-21-15-12-16-22-30)23-17-9-7-5-6-8-10-18-24-33(41(50)55)47-43(57)58-28-29-19-13-11-14-20-29/h11,13-14,19-20,30-34,36-37H,5-10,12,15-18,21-28H2,1-4H3,(H,45,54)(H,46,53)(H,47,57)(H,48,51)/t31-,32+,33+,34-,36-,37-/m0/s1
InChIKeyTZYSASOVMMZARB-WBHDZXSFSA-N
MW823.04 g/mol
LogP3.91
Rot. Bonds10

About benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate

benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate (PubChem CID 11445797) has the molecular formula C44H66N6O9 and a molecular weight of 823.04 g/mol. Its IUPAC name is benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate
PubChem CID11445797
Molecular FormulaC44H66N6O9
Molecular Weight823.04 g/mol
Exact Mass822.49
IUPAC Namebenzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate
SMILESCN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H]1CCCCCCCCCC[C@@H](NC(=O)OCc2ccccc2)C(=O)N2C[C@@H]3OC(C)(C)C[C@@H]3[C@H]2C(=O)N1)C1CCCCC1
InChIInChI=1S/C44H66N6O9/c1-44(2)25-31-34(59-44)27-50-37(31)39(53)46-32(38(52)40(54)45-26-35(51)48-36(42(56)49(3)4)30-21-15-12-16-22-30)23-17-9-7-5-6-8-10-18-24-33(41(50)55)47-43(57)58-28-29-19-13-11-14-20-29/h11,13-14,19-20,30-34,36-37H,5-10,12,15-18,21-28H2,1-4H3,(H,45,54)(H,46,53)(H,47,57)(H,48,51)/t31-,32+,33+,34-,36-,37-/m0/s1
InChIKeyTZYSASOVMMZARB-WBHDZXSFSA-N
XLogP3.91
TPSA192.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500823.04
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
CID 86572579
tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
CID 143024993
tert-butyl N-[(3S,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
CID 143025339
N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide
CID 58311300
methyl 4-[2-[[(2S)-2-[[(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate
CID 59833097
(2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid
CID 70968460
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate
CID 88676033
2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate
CID 143801226
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
CID 16755999
tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate
CID 70968459

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate (CID 11445797) is benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate is CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H]1CCCCCCCCCC[C@@H](NC(=O)OCc2ccccc2)C(=O)N2C[C@@H]3OC(C)(C)C[C@@H]3[C@H]2C(=O)N1)C1CCCCC1.
What is the InChIKey of benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate?
The InChIKey is TZYSASOVMMZARB-WBHDZXSFSA-N. The full InChI is InChI=1S/C44H66N6O9/c1-44(2)25-31-34(59-44)27-50-37(31)39(53)46-32(38(52)40(54)45-26-35(51)48-36(42(56)49(3)4)30-21-15-12-16-22-30)23-17-9-7-5-6-8-10-18-24-33(41(50)55)47-43(57)58-28-29-19-13-11-14-20-29/h11,13-14,19-20,30-34,36-37H,5-10,12,15-18,21-28H2,1-4H3,(H,45,54)(H,46,53)(H,47,57)(H,48,51)/t31-,32+,33+,34-,36-,37-/m0/s1.
What are the key properties of benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate?
benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate has a molecular weight of 823.04 g/mol, XLogP of 3.91, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,14R,17S,18R,22R)-14-[2-[[2-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate is sourced from PubChem (CID 11445797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).