benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate

C22H33N5O5 — CID 57158383

IUPACbenzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate
SMILESCCC1CCN(C(=O)C(N)CCCNC(=O)OC(N)=NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H33N5O5/c1-2-16-10-13-27(14-11-16)19(28)18(23)9-6-12-25-21(29)32-20(24)26-22(30)31-15-17-7-4-3-5-8-17/h3-5,7-8,16,18H,2,6,9-15,23H2,1H3,(H,25,29)(H2,24,26,30)
InChIKeyZGMRGOFSXMSHOY-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.12
Rot. Bonds8

About benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate

benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate (PubChem CID 57158383) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 g/mol. Its IUPAC name is benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate
PubChem CID57158383
Molecular FormulaC22H33N5O5
Molecular Weight447.54 g/mol
Exact Mass447.25
IUPAC Namebenzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate
SMILESCCC1CCN(C(=O)C(N)CCCNC(=O)OC(N)=NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H33N5O5/c1-2-16-10-13-27(14-11-16)19(28)18(23)9-6-12-25-21(29)32-20(24)26-22(30)31-15-17-7-4-3-5-8-17/h3-5,7-8,16,18H,2,6,9-15,23H2,1H3,(H,25,29)(H2,24,26,30)
InChIKeyZGMRGOFSXMSHOY-UHFFFAOYSA-N
XLogP2.12
TPSA149.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene
CID 159824883
(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one
CID 78992748
benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate
CID 22257601
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate
CID 11130036
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
CID 96553995
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
CID 96553994
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
2-amino-3-methoxy-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 120991036

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate (CID 57158383) is benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate is CCC1CCN(C(=O)C(N)CCCNC(=O)OC(N)=NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate?
The InChIKey is ZGMRGOFSXMSHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O5/c1-2-16-10-13-27(14-11-16)19(28)18(23)9-6-12-25-21(29)32-20(24)26-22(30)31-15-17-7-4-3-5-8-17/h3-5,7-8,16,18H,2,6,9-15,23H2,1H3,(H,25,29)(H2,24,26,30).
What are the key properties of benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate?
benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate has a molecular weight of 447.54 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate is sourced from PubChem (CID 57158383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).