(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide

C21H36N3O3+ — CID 7394091

IUPAC(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide
SMILESC[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NCC[NH+]1CCOCC1
InChIInChI=1S/C21H35N3O3/c1-15(20(26)22-2-3-24-4-6-27-7-5-24)23-19(25)14-21-11-16-8-17(12-21)10-18(9-16)13-21/h15-18H,2-14H2,1H3,(H,22,26)(H,23,25)/p+1/t15-,16?,17?,18?,21?/m0/s1
InChIKeyCZDGADNEBISPLX-SIHNGCNOSA-O
MW378.54 g/mol
LogP0.13
Rot. Bonds7

About (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide

(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide (PubChem CID 7394091) has the molecular formula C21H36N3O3+ and a molecular weight of 378.54 g/mol. Its IUPAC name is (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide
PubChem CID7394091
Molecular FormulaC21H36N3O3+
Molecular Weight378.54 g/mol
Exact Mass378.28
IUPAC Name(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide
SMILESC[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NCC[NH+]1CCOCC1
InChIInChI=1S/C21H35N3O3/c1-15(20(26)22-2-3-24-4-6-27-7-5-24)23-19(25)14-21-11-16-8-17(12-21)10-18(9-16)13-21/h15-18H,2-14H2,1H3,(H,22,26)(H,23,25)/p+1/t15-,16?,17?,18?,21?/m0/s1
InChIKeyCZDGADNEBISPLX-SIHNGCNOSA-O
XLogP0.13
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(1-adamantyl)-2-(2-morpholin-4-ium-4-ylethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 7470935
(2R)-2-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]propanoic acid
CID 119369903
2-(1-adamantyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79030779
2-(1-adamantyl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7322047
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4-methylphenyl)propanamide
CID 7447577
N-(3-morpholin-4-ium-4-ylpropyl)adamantane-1-carboxamide
CID 7302787
(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid
CID 51885616
methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate
CID 4303271
2-(1-adamantyl)-N-(2-chloroethyl)acetamide
CID 79986232
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] adamantane-1-carboxylate
CID 9017863
N-[(2S)-butan-2-yl]-2-[3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-1-adamantyl]acetamide
CID 7740968
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoic acid
CID 51885575

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
The IUPAC name of (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide (CID 7394091) is (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide is C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NCC[NH+]1CCOCC1.
What is the InChIKey of (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
The InChIKey is CZDGADNEBISPLX-SIHNGCNOSA-O. The full InChI is InChI=1S/C21H35N3O3/c1-15(20(26)22-2-3-24-4-6-27-7-5-24)23-19(25)14-21-11-16-8-17(12-21)10-18(9-16)13-21/h15-18H,2-14H2,1H3,(H,22,26)(H,23,25)/p+1/t15-,16?,17?,18?,21?/m0/s1.
What are the key properties of (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide has a molecular weight of 378.54 g/mol, XLogP of 0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide is sourced from PubChem (CID 7394091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).