3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide

C20H40N4O4 — CID 126693677

IUPAC3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide
SMILESCCCCCCCCC(CN)CC(=O)N[C@H](C(=O)N[C@@H](CN)C(C)=O)[C@H](C)O
InChIInChI=1S/C20H40N4O4/c1-4-5-6-7-8-9-10-16(12-21)11-18(27)24-19(15(3)26)20(28)23-17(13-22)14(2)25/h15-17,19,26H,4-13,21-22H2,1-3H3,(H,23,28)(H,24,27)/t15-,16?,17-,19-/m0/s1
InChIKeyVBQIJXHMANSYDC-LWYGHXEJSA-N
MW400.56 g/mol
LogP0.60
Rot. Bonds16

About 3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide

3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide (PubChem CID 126693677) has the molecular formula C20H40N4O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide
PubChem CID126693677
Molecular FormulaC20H40N4O4
Molecular Weight400.56 g/mol
Exact Mass400.30
IUPAC Name3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide
SMILESCCCCCCCCC(CN)CC(=O)N[C@H](C(=O)N[C@@H](CN)C(C)=O)[C@H](C)O
InChIInChI=1S/C20H40N4O4/c1-4-5-6-7-8-9-10-16(12-21)11-18(27)24-19(15(3)26)20(28)23-17(13-22)14(2)25/h15-17,19,26H,4-13,21-22H2,1-3H3,(H,23,28)(H,24,27)/t15-,16?,17-,19-/m0/s1
InChIKeyVBQIJXHMANSYDC-LWYGHXEJSA-N
XLogP0.60
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide
CID 138591531
(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931310
(2R)-2-[[(2R)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931309
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
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
2-hexyloctadecan-1-amine
CID 87546751
(2S)-2-hexyldecan-1-amine
CID 129368307
2-dodecylhexadecan-1-amine
CID 23048605
3-butyl-N-propan-2-yloctanamide
CID 90867024
CID 173193543
CID 173193543
(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 175901864

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide?
The IUPAC name of 3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide (CID 126693677) is 3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide?
The canonical SMILES for 3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide is CCCCCCCCC(CN)CC(=O)N[C@H](C(=O)N[C@@H](CN)C(C)=O)[C@H](C)O.
What is the InChIKey of 3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide?
The InChIKey is VBQIJXHMANSYDC-LWYGHXEJSA-N. The full InChI is InChI=1S/C20H40N4O4/c1-4-5-6-7-8-9-10-16(12-21)11-18(27)24-19(15(3)26)20(28)23-17(13-22)14(2)25/h15-17,19,26H,4-13,21-22H2,1-3H3,(H,23,28)(H,24,27)/t15-,16?,17-,19-/m0/s1.
What are the key properties of 3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide?
3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide has a molecular weight of 400.56 g/mol, XLogP of 0.60, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide is sourced from PubChem (CID 126693677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).