(5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide

C19H32N4O3 — CID 143082768

IUPAC(5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide
SMILESCCC(CC)CNC(=O)[C@@H]1CCC23CC2C[C@H](NC(=O)[C@H](C)N)C(=O)N13
InChIInChI=1S/C19H32N4O3/c1-4-12(5-2)10-21-17(25)15-6-7-19-9-13(19)8-14(18(26)23(15)19)22-16(24)11(3)20/h11-15H,4-10,20H2,1-3H3,(H,21,25)(H,22,24)/t11-,13?,14-,15-,19?/m0/s1
InChIKeySVDNONSEJCTQKD-VLQQUOBVSA-N
MW364.49 g/mol
LogP0.52
Rot. Bonds7

About (5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide

(5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide (PubChem CID 143082768) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide.

Molecular Properties

Compound Name(5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide
PubChem CID143082768
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name(5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide
SMILESCCC(CC)CNC(=O)[C@@H]1CCC23CC2C[C@H](NC(=O)[C@H](C)N)C(=O)N13
InChIInChI=1S/C19H32N4O3/c1-4-12(5-2)10-21-17(25)15-6-7-19-9-13(19)8-14(18(26)23(15)19)22-16(24)11(3)20/h11-15H,4-10,20H2,1-3H3,(H,21,25)(H,22,24)/t11-,13?,14-,15-,19?/m0/s1
InChIKeySVDNONSEJCTQKD-VLQQUOBVSA-N
XLogP0.52
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S,8R)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxamide
CID 59207947
2-amino-N-(4-ethyl-2-oxocyclohexyl)propanamide
CID 123768972
N-(2-ethylbutyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 113232057
(7S,10S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-(1-hydroxycyclopropanecarbonyl)-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-5,9-diazatricyclo[7.3.0.01,3]dodecane-10-carboxamide
CID 171790091
5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide
CID 148508035
(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 11451372
(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 11246352
N-(4-amino-2-ethylbutyl)-3,3-difluorocyclohexane-1-carboxamide
CID 114226716
2-amino-N-[(1-cyclopropylcyclopropyl)methyl]propanamide
CID 103950896
N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 112759486
(2R)-2-amino-N-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)propanamide
CID 119336526
(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 143082880

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide?
The IUPAC name of (5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide (CID 143082768) is (5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide.
What is the SMILES notation for (5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide?
The canonical SMILES for (5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide is CCC(CC)CNC(=O)[C@@H]1CCC23CC2C[C@H](NC(=O)[C@H](C)N)C(=O)N13.
What is the InChIKey of (5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide?
The InChIKey is SVDNONSEJCTQKD-VLQQUOBVSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-4-12(5-2)10-21-17(25)15-6-7-19-9-13(19)8-14(18(26)23(15)19)22-16(24)11(3)20/h11-15H,4-10,20H2,1-3H3,(H,21,25)(H,22,24)/t11-,13?,14-,15-,19?/m0/s1.
What are the key properties of (5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide?
(5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-5-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-6-oxo-7-azatricyclo[5.3.0.01,3]decane-8-carboxamide is sourced from PubChem (CID 143082768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).