N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide

C23H34N6O7 — CID 102479572

IUPACN-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCCCCCCNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H34N6O7/c1-4-5-6-7-12-24-21(32)15(2)27-19(30)13-25-22(33)16(3)28-20(31)14-26-23(34)17-8-10-18(11-9-17)29(35)36/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,24,32)(H,25,33)(H,26,34)(H,27,30)(H,28,31)/t15-,16-/m0/s1
InChIKeySKMVLQXXTGJQRG-HOTGVXAUSA-N
MW506.56 g/mol
LogP0.15
Rot. Bonds15

About N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide

N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 102479572) has the molecular formula C23H34N6O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide
PubChem CID102479572
Molecular FormulaC23H34N6O7
Molecular Weight506.56 g/mol
Exact Mass506.25
IUPAC NameN-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCCCCCCNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H34N6O7/c1-4-5-6-7-12-24-21(32)15(2)27-19(30)13-25-22(33)16(3)28-20(31)14-26-23(34)17-8-10-18(11-9-17)29(35)36/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,24,32)(H,25,33)(H,26,34)(H,27,30)(H,28,31)/t15-,16-/m0/s1
InChIKeySKMVLQXXTGJQRG-HOTGVXAUSA-N
XLogP0.15
TPSA188.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide with MolForge

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Related Compounds

4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate
CID 9008398
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
CID 51185866
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
4-nitro-N-octadecanoylbenzamide
CID 102032095
CID 23358530
CID 23358530

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 102479572) is N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide is CCCCCCNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is SKMVLQXXTGJQRG-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H34N6O7/c1-4-5-6-7-12-24-21(32)15(2)27-19(30)13-25-22(33)16(3)28-20(31)14-26-23(34)17-8-10-18(11-9-17)29(35)36/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,24,32)(H,25,33)(H,26,34)(H,27,30)(H,28,31)/t15-,16-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 506.56 g/mol, XLogP of 0.15, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 102479572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).