N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide

C28H45N5O4 — CID 69328169

IUPACN-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide
SMILESCCC(=O)CCCCCC(NC(=O)CNC(=O)c1ccccc1)C(=O)NCCN1CCN(C(C)C)CC1
InChIInChI=1S/C28H45N5O4/c1-4-24(34)13-9-6-10-14-25(31-26(35)21-30-27(36)23-11-7-5-8-12-23)28(37)29-15-16-32-17-19-33(20-18-32)22(2)3/h5,7-8,11-12,22,25H,4,6,9-10,13-21H2,1-3H3,(H,29,37)(H,30,36)(H,31,35)
InChIKeyRSVQKTAVJITDTB-UHFFFAOYSA-N
MW515.70 g/mol
LogP1.97
Rot. Bonds16

About N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide

N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 69328169) has the molecular formula C28H45N5O4 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID69328169
Molecular FormulaC28H45N5O4
Molecular Weight515.70 g/mol
Exact Mass515.35
IUPAC NameN-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide
SMILESCCC(=O)CCCCCC(NC(=O)CNC(=O)c1ccccc1)C(=O)NCCN1CCN(C(C)C)CC1
InChIInChI=1S/C28H45N5O4/c1-4-24(34)13-9-6-10-14-25(31-26(35)21-30-27(36)23-11-7-5-8-12-23)28(37)29-15-16-32-17-19-33(20-18-32)22(2)3/h5,7-8,11-12,22,25H,4,6,9-10,13-21H2,1-3H3,(H,29,37)(H,30,36)(H,31,35)
InChIKeyRSVQKTAVJITDTB-UHFFFAOYSA-N
XLogP1.97
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide
CID 69318533
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CID 69317907
N-[(2S)-1-[2-(2,3-dihydroindol-1-yl)ethylamino]-1,8-dioxodecan-2-yl]-1H-pyrazole-4-carboxamide
CID 69317900
(2S)-N-(3-acetylphenyl)-2-(4-methylpentanoylamino)-8-oxodecanamide
CID 69320613
N-[2-oxo-2-[[8-oxo-1-(pyridin-3-ylamino)decan-2-yl]amino]ethyl]benzamide
CID 151676294
2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 78480818
[(2S)-1-[2-(naphthalene-2-carbonyl)hydrazinyl]-1,8-dioxodecan-2-yl]carbamic acid
CID 67268811
methyl (2S)-2-[[(2S)-6-(azepan-1-yl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
CID 134157587
(2S)-N-cyclopentyl-8-oxo-2-[(2-phenylacetyl)amino]decanamide
CID 69321917
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
2-[4-(9-benzamido-3-oxodecyl)-7,10-di(ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 162282378
N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442914

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide (CID 69328169) is N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide is CCC(=O)CCCCCC(NC(=O)CNC(=O)c1ccccc1)C(=O)NCCN1CCN(C(C)C)CC1.
What is the InChIKey of N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is RSVQKTAVJITDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O4/c1-4-24(34)13-9-6-10-14-25(31-26(35)21-30-27(36)23-11-7-5-8-12-23)28(37)29-15-16-32-17-19-33(20-18-32)22(2)3/h5,7-8,11-12,22,25H,4,6,9-10,13-21H2,1-3H3,(H,29,37)(H,30,36)(H,31,35).
What are the key properties of N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide?
N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 515.70 g/mol, XLogP of 1.97, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 69328169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).