(3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid

C19H34N4O5 — CID 67603312

IUPAC(3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid
SMILESCCN(CC(=O)C(CN)C(=O)[C@@H](N)CC(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C19H34N4O5/c1-2-23(17(25)5-3-4-13-6-8-22-9-7-13)12-16(24)14(11-20)19(28)15(21)10-18(26)27/h13-15,22H,2-12,20-21H2,1H3,(H,26,27)/t14?,15-/m0/s1
InChIKeyDEHKLDZCZHAMKS-LOACHALJSA-N
MW398.50 g/mol
LogP-0.48
Rot. Bonds13

About (3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid

(3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid (PubChem CID 67603312) has the molecular formula C19H34N4O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid
PubChem CID67603312
Molecular FormulaC19H34N4O5
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name(3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid
SMILESCCN(CC(=O)C(CN)C(=O)[C@@H](N)CC(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C19H34N4O5/c1-2-23(17(25)5-3-4-13-6-8-22-9-7-13)12-16(24)14(11-20)19(28)15(21)10-18(26)27/h13-15,22H,2-12,20-21H2,1H3,(H,26,27)/t14?,15-/m0/s1
InChIKeyDEHKLDZCZHAMKS-LOACHALJSA-N
XLogP-0.48
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 67603959
(4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid
CID 70210208
(3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid
CID 139898349
(3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid
CID 67603960
4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 21263312
(3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 10556355
(3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 70211007
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 20639626
(3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 54132064
N-ethyl-3-piperidin-4-yl-N-propylpropanamide
CID 62210157
ethyl 4-piperidin-4-ylbutanoate
CID 10631848
N-[3-(diethylamino)propyl]-N-ethyl-3-piperidin-4-ylpropanamide
CID 102992986

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid?
The IUPAC name of (3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid (CID 67603312) is (3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid.
What is the SMILES notation for (3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid?
The canonical SMILES for (3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid is CCN(CC(=O)C(CN)C(=O)[C@@H](N)CC(=O)O)C(=O)CCCC1CCNCC1.
What is the InChIKey of (3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid?
The InChIKey is DEHKLDZCZHAMKS-LOACHALJSA-N. The full InChI is InChI=1S/C19H34N4O5/c1-2-23(17(25)5-3-4-13-6-8-22-9-7-13)12-16(24)14(11-20)19(28)15(21)10-18(26)27/h13-15,22H,2-12,20-21H2,1H3,(H,26,27)/t14?,15-/m0/s1.
What are the key properties of (3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid?
(3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid has a molecular weight of 398.50 g/mol, XLogP of -0.48, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid is sourced from PubChem (CID 67603312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).