benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate

C21H33N5O4 — CID 175151366

IUPACbenzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESCNC(=O)NC1CCN(C(=O)C(CCCCN)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H33N5O4/c1-23-20(28)24-17-10-13-26(14-11-17)19(27)18(9-5-6-12-22)25-21(29)30-15-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15,22H2,1H3,(H,25,29)(H2,23,24,28)
InChIKeyVNVJPKBBTYMNQP-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.33
Rot. Bonds9

About benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate

benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate (PubChem CID 175151366) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate
PubChem CID175151366
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Namebenzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESCNC(=O)NC1CCN(C(=O)C(CCCCN)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H33N5O4/c1-23-20(28)24-17-10-13-26(14-11-17)19(27)18(9-5-6-12-22)25-21(29)30-15-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15,22H2,1H3,(H,25,29)(H2,23,24,28)
InChIKeyVNVJPKBBTYMNQP-UHFFFAOYSA-N
XLogP1.33
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146368271
benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488
1-[1-[6-amino-2-(methylamino)hexanoyl]piperidin-4-yl]-3-methylurea
CID 145414129
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 66854406
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamothioylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 167436762
benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 54508286
[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
CID 57055789
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate
CID 93095595

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate (CID 175151366) is benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate is CNC(=O)NC1CCN(C(=O)C(CCCCN)NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate?
The InChIKey is VNVJPKBBTYMNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-23-20(28)24-17-10-13-26(14-11-17)19(27)18(9-5-6-12-22)25-21(29)30-15-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15,22H2,1H3,(H,25,29)(H2,23,24,28).
What are the key properties of benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate?
benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate has a molecular weight of 419.53 g/mol, XLogP of 1.33, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 175151366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).