N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide

C28H43N5O6 — CID 67075586

IUPACN-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide
SMILESCCNC(=O)NN(C)CC(=O)NC(COC)C(=O)N(Cc1cccc2ccccc12)C(C)C(OCC)OCC
InChIInChI=1S/C28H43N5O6/c1-7-29-28(36)31-32(5)18-25(34)30-24(19-37-6)26(35)33(20(4)27(38-8-2)39-9-3)17-22-15-12-14-21-13-10-11-16-23(21)22/h10-16,20,24,27H,7-9,17-19H2,1-6H3,(H,30,34)(H2,29,31,36)
InChIKeyXNLUFLBTEZKKLB-UHFFFAOYSA-N
MW545.68 g/mol
LogP2.25
Rot. Bonds16

About N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide

N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide (PubChem CID 67075586) has the molecular formula C28H43N5O6 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide
PubChem CID67075586
Molecular FormulaC28H43N5O6
Molecular Weight545.68 g/mol
Exact Mass545.32
IUPAC NameN-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide
SMILESCCNC(=O)NN(C)CC(=O)NC(COC)C(=O)N(Cc1cccc2ccccc12)C(C)C(OCC)OCC
InChIInChI=1S/C28H43N5O6/c1-7-29-28(36)31-32(5)18-25(34)30-24(19-37-6)26(35)33(20(4)27(38-8-2)39-9-3)17-22-15-12-14-21-13-10-11-16-23(21)22/h10-16,20,24,27H,7-9,17-19H2,1-6H3,(H,30,34)(H2,29,31,36)
InChIKeyXNLUFLBTEZKKLB-UHFFFAOYSA-N
XLogP2.25
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088314
N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
CID 67075265
tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
CID 67088247
tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
CID 67088249
2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
CID 67088434
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088188
2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67075570
tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
CID 67088630
2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088480
N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
CID 67088465
[6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
CID 67075030
(2S)-N-(1-benzothiophen-3-ylmethyl)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 67075548

Frequently Asked Questions

What is the IUPAC name of N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide?
The IUPAC name of N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide (CID 67075586) is N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide.
What is the SMILES notation for N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide?
The canonical SMILES for N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide is CCNC(=O)NN(C)CC(=O)NC(COC)C(=O)N(Cc1cccc2ccccc12)C(C)C(OCC)OCC.
What is the InChIKey of N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide?
The InChIKey is XNLUFLBTEZKKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O6/c1-7-29-28(36)31-32(5)18-25(34)30-24(19-37-6)26(35)33(20(4)27(38-8-2)39-9-3)17-22-15-12-14-21-13-10-11-16-23(21)22/h10-16,20,24,27H,7-9,17-19H2,1-6H3,(H,30,34)(H2,29,31,36).
What are the key properties of N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide?
N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 545.68 g/mol, XLogP of 2.25, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 67075586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).