2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide

C20H40N4O4 — CID 134219365

IUPAC2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide
SMILESCC(C)CCC(CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)C(C)O
InChIInChI=1S/C20H40N4O4/c1-12(2)6-7-15(8-10-21)19(27)24-17(14(5)25)20(28)23-16(9-11-22)18(26)13(3)4/h12-17,25H,6-11,21-22H2,1-5H3,(H,23,28)(H,24,27)/t14?,15?,16-,17-/m0/s1
InChIKeyVFFGRCQJNTWBJK-GQGLESIBSA-N
MW400.56 g/mol
LogP0.31
Rot. Bonds14

About 2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide

2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide (PubChem CID 134219365) has the molecular formula C20H40N4O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide
PubChem CID134219365
Molecular FormulaC20H40N4O4
Molecular Weight400.56 g/mol
Exact Mass400.30
IUPAC Name2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide
SMILESCC(C)CCC(CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)C(C)O
InChIInChI=1S/C20H40N4O4/c1-12(2)6-7-15(8-10-21)19(27)24-17(14(5)25)20(28)23-16(9-11-22)18(26)13(3)4/h12-17,25H,6-11,21-22H2,1-5H3,(H,23,28)(H,24,27)/t14?,15?,16-,17-/m0/s1
InChIKeyVFFGRCQJNTWBJK-GQGLESIBSA-N
XLogP0.31
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide
CID 160674900
2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
CID 126693578
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 134219531
2-amino-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 139469246
(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
CID 175902010
(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 139469267
N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide
CID 126693998
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
CID 126694000
N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide
CID 144918102
(2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide
CID 134219614
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxypropanoic acid
CID 175901821
(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-hydrazinylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid
CID 175773710

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide?
The IUPAC name of 2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide (CID 134219365) is 2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide is CC(C)CCC(CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)C(C)O.
What is the InChIKey of 2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide?
The InChIKey is VFFGRCQJNTWBJK-GQGLESIBSA-N. The full InChI is InChI=1S/C20H40N4O4/c1-12(2)6-7-15(8-10-21)19(27)24-17(14(5)25)20(28)23-16(9-11-22)18(26)13(3)4/h12-17,25H,6-11,21-22H2,1-5H3,(H,23,28)(H,24,27)/t14?,15?,16-,17-/m0/s1.
What are the key properties of 2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide?
2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide has a molecular weight of 400.56 g/mol, XLogP of 0.31, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide is sourced from PubChem (CID 134219365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).