N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide

C22H43N5O3 — CID 118650021

IUPACN-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide
SMILESC=C(N)NCCC[C@H](NC(=O)C(CC)(CC)NC(=O)C(C)C)C(=O)NC(CC)CC
InChIInChI=1S/C22H43N5O3/c1-8-17(9-2)25-20(29)18(13-12-14-24-16(7)23)26-21(30)22(10-3,11-4)27-19(28)15(5)6/h15,17-18,24H,7-14,23H2,1-6H3,(H,25,29)(H,26,30)(H,27,28)/t18-/m0/s1
InChIKeyBLXLZHBCYCTIPL-SFHVURJKSA-N
MW425.62 g/mol
LogP1.91
Rot. Bonds15

About N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide

N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide (PubChem CID 118650021) has the molecular formula C22H43N5O3 and a molecular weight of 425.62 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide.

Molecular Properties

Compound NameN-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide
PubChem CID118650021
Molecular FormulaC22H43N5O3
Molecular Weight425.62 g/mol
Exact Mass425.34
IUPAC NameN-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide
SMILESC=C(N)NCCC[C@H](NC(=O)C(CC)(CC)NC(=O)C(C)C)C(=O)NC(CC)CC
InChIInChI=1S/C22H43N5O3/c1-8-17(9-2)25-20(29)18(13-12-14-24-16(7)23)26-21(30)22(10-3,11-4)27-19(28)15(5)6/h15,17-18,24H,7-14,23H2,1-6H3,(H,25,29)(H,26,30)(H,27,28)/t18-/m0/s1
InChIKeyBLXLZHBCYCTIPL-SFHVURJKSA-N
XLogP1.91
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
CID 118649998
(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
CID 118649984
N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide
CID 118650001
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide
CID 118649982
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
CID 118649948
1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide
CID 118649957
6-(1-aminoethenylamino)-2-propan-2-ylhexanoic acid
CID 162021544
N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol
CID 91037943
5-[(2-amino-2-ethylbutanoyl)amino]-2-methylpentanoic acid
CID 112547757
(2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide
CID 90329720
[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-(carboxyamino)-1-oxopentan-2-yl]carbamic acid
CID 138591868
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide
CID 171843661

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide?
The IUPAC name of N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide (CID 118650021) is N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide.
What is the SMILES notation for N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide?
The canonical SMILES for N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide is C=C(N)NCCC[C@H](NC(=O)C(CC)(CC)NC(=O)C(C)C)C(=O)NC(CC)CC.
What is the InChIKey of N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide?
The InChIKey is BLXLZHBCYCTIPL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H43N5O3/c1-8-17(9-2)25-20(29)18(13-12-14-24-16(7)23)26-21(30)22(10-3,11-4)27-19(28)15(5)6/h15,17-18,24H,7-14,23H2,1-6H3,(H,25,29)(H,26,30)(H,27,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide?
N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide has a molecular weight of 425.62 g/mol, XLogP of 1.91, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide is sourced from PubChem (CID 118650021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).