1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide

C23H42N6O4 — CID 118649998

IUPAC1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
SMILESC=C(N)NCCC[C@H](NC(=O)C(CC)(CC)NC(=O)C(C)C)C(=O)NC1(C(N)=O)CCCC1
InChIInChI=1S/C23H42N6O4/c1-6-22(7-2,28-18(30)15(3)4)21(33)27-17(11-10-14-26-16(5)24)19(31)29-23(20(25)32)12-8-9-13-23/h15,17,26H,5-14,24H2,1-4H3,(H2,25,32)(H,27,33)(H,28,30)(H,29,31)/t17-/m0/s1
InChIKeyNNNCCNJXAXFMMY-KRWDZBQOSA-N
MW466.63 g/mol
LogP0.52
Rot. Bonds14

About 1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide

1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide (PubChem CID 118649998) has the molecular formula C23H42N6O4 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
PubChem CID118649998
Molecular FormulaC23H42N6O4
Molecular Weight466.63 g/mol
Exact Mass466.33
IUPAC Name1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
SMILESC=C(N)NCCC[C@H](NC(=O)C(CC)(CC)NC(=O)C(C)C)C(=O)NC1(C(N)=O)CCCC1
InChIInChI=1S/C23H42N6O4/c1-6-22(7-2,28-18(30)15(3)4)21(33)27-17(11-10-14-26-16(5)24)19(31)29-23(20(25)32)12-8-9-13-23/h15,17,26H,5-14,24H2,1-4H3,(H2,25,32)(H,27,33)(H,28,30)(H,29,31)/t17-/m0/s1
InChIKeyNNNCCNJXAXFMMY-KRWDZBQOSA-N
XLogP0.52
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide
CID 118650021
N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide
CID 118650001
1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide
CID 54765662
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
(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-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
CID 118649984
1-(4-methylpentanoylamino)cyclopentane-1-carboxamide
CID 70921490
5-[(1-aminocyclopentanecarbonyl)amino]-2-methylpentanoic acid
CID 112547802
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
CID 118649948
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
N-[1-(aminomethyl)cyclopentyl]-2-(carbamoylamino)hexanamide;hydrochloride
CID 119565556

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide?
The IUPAC name of 1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide (CID 118649998) is 1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide is C=C(N)NCCC[C@H](NC(=O)C(CC)(CC)NC(=O)C(C)C)C(=O)NC1(C(N)=O)CCCC1.
What is the InChIKey of 1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide?
The InChIKey is NNNCCNJXAXFMMY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H42N6O4/c1-6-22(7-2,28-18(30)15(3)4)21(33)27-17(11-10-14-26-16(5)24)19(31)29-23(20(25)32)12-8-9-13-23/h15,17,26H,5-14,24H2,1-4H3,(H2,25,32)(H,27,33)(H,28,30)(H,29,31)/t17-/m0/s1.
What are the key properties of 1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide?
1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 0.52, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-5-(1-aminoethenylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 118649998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).