N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide

C21H35N3O2S — CID 166838016

IUPACN-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide
SMILESCSCC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(C)(C)C
InChIInChI=1S/C21H35N3O2S/c1-21(2,3)24-18(14-16-10-6-5-7-11-16)20(26)23-17(12-8-9-13-22)19(25)15-27-4/h5-7,10-11,17-18,24H,8-9,12-15,22H2,1-4H3,(H,23,26)
InChIKeyOZDAFLSUFBYOLB-UHFFFAOYSA-N
MW393.60 g/mol
LogP2.53
Rot. Bonds12

About N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide

N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide (PubChem CID 166838016) has the molecular formula C21H35N3O2S and a molecular weight of 393.60 g/mol. Its IUPAC name is N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide
PubChem CID166838016
Molecular FormulaC21H35N3O2S
Molecular Weight393.60 g/mol
Exact Mass393.24
IUPAC NameN-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide
SMILESCSCC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(C)(C)C
InChIInChI=1S/C21H35N3O2S/c1-21(2,3)24-18(14-16-10-6-5-7-11-16)20(26)23-17(12-8-9-13-22)19(25)15-27-4/h5-7,10-11,17-18,24H,8-9,12-15,22H2,1-4H3,(H,23,26)
InChIKeyOZDAFLSUFBYOLB-UHFFFAOYSA-N
XLogP2.53
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide
CID 166867001
N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride
CID 131865494
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237211
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237967
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18251941
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18750538
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 11123224

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide?
The IUPAC name of N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide (CID 166838016) is N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide.
What is the SMILES notation for N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide?
The canonical SMILES for N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide is CSCC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(C)(C)C.
What is the InChIKey of N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide?
The InChIKey is OZDAFLSUFBYOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S/c1-21(2,3)24-18(14-16-10-6-5-7-11-16)20(26)23-17(12-8-9-13-22)19(25)15-27-4/h5-7,10-11,17-18,24H,8-9,12-15,22H2,1-4H3,(H,23,26).
What are the key properties of N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide?
N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide has a molecular weight of 393.60 g/mol, XLogP of 2.53, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide is sourced from PubChem (CID 166838016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).