benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate

C25H28N4O5 — CID 167543705

IUPACbenzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate
SMILESN#CC1(NC(=O)C(CC2CC2)NC(=O)OCc2ccccc2)CC2CCC1[C@H]1C(=O)NC(=O)[C@@H]21
InChIInChI=1S/C25H28N4O5/c26-13-25(11-16-8-9-17(25)20-19(16)22(31)28-23(20)32)29-21(30)18(10-14-6-7-14)27-24(33)34-12-15-4-2-1-3-5-15/h1-5,14,16-20H,6-12H2,(H,27,33)(H,29,30)(H,28,31,32)/t16?,17?,18?,19-,20+,25?/m0/s1
InChIKeyBNGXFAUMMMDZRW-YEDARTHRSA-N
MW464.52 g/mol
LogP1.78
Rot. Bonds7

About benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate (PubChem CID 167543705) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate
PubChem CID167543705
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Namebenzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate
SMILESN#CC1(NC(=O)C(CC2CC2)NC(=O)OCc2ccccc2)CC2CCC1[C@H]1C(=O)NC(=O)[C@@H]21
InChIInChI=1S/C25H28N4O5/c26-13-25(11-16-8-9-17(25)20-19(16)22(31)28-23(20)32)29-21(30)18(10-14-6-7-14)27-24(33)34-12-15-4-2-1-3-5-15/h1-5,14,16-20H,6-12H2,(H,27,33)(H,29,30)(H,28,31,32)/t16?,17?,18?,19-,20+,25?/m0/s1
InChIKeyBNGXFAUMMMDZRW-YEDARTHRSA-N
XLogP1.78
TPSA137.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166893647
N-[(2S)-1-[[(2S,6R,7R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166845401
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 58363617
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 167481673
benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10005341
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate (CID 167543705) is benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate is N#CC1(NC(=O)C(CC2CC2)NC(=O)OCc2ccccc2)CC2CCC1[C@H]1C(=O)NC(=O)[C@@H]21.
What is the InChIKey of benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
The InChIKey is BNGXFAUMMMDZRW-YEDARTHRSA-N. The full InChI is InChI=1S/C25H28N4O5/c26-13-25(11-16-8-9-17(25)20-19(16)22(31)28-23(20)32)29-21(30)18(10-14-6-7-14)27-24(33)34-12-15-4-2-1-3-5-15/h1-5,14,16-20H,6-12H2,(H,27,33)(H,29,30)(H,28,31,32)/t16?,17?,18?,19-,20+,25?/m0/s1.
What are the key properties of benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate has a molecular weight of 464.52 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[(2S,6R)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167543705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).