2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide

C14H27N5O4 — CID 145101471

IUPAC2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide
SMILESCNC(=O)NCCC[C@H](NC(=O)C(C)NC(=O)CCN)C(C)=O
InChIInChI=1S/C14H27N5O4/c1-9(18-12(21)6-7-15)13(22)19-11(10(2)20)5-4-8-17-14(23)16-3/h9,11H,4-8,15H2,1-3H3,(H,18,21)(H,19,22)(H2,16,17,23)/t9?,11-/m0/s1
InChIKeyRIIRFRKJNBEXBD-UMJHXOGRSA-N
MW329.40 g/mol
LogP-1.38
Rot. Bonds10

About 2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide

2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide (PubChem CID 145101471) has the molecular formula C14H27N5O4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide.

Molecular Properties

Compound Name2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide
PubChem CID145101471
Molecular FormulaC14H27N5O4
Molecular Weight329.40 g/mol
Exact Mass329.21
IUPAC Name2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide
SMILESCNC(=O)NCCC[C@H](NC(=O)C(C)NC(=O)CCN)C(C)=O
InChIInChI=1S/C14H27N5O4/c1-9(18-12(21)6-7-15)13(22)19-11(10(2)20)5-4-8-17-14(23)16-3/h9,11H,4-8,15H2,1-3H3,(H,18,21)(H,19,22)(H2,16,17,23)/t9?,11-/m0/s1
InChIKeyRIIRFRKJNBEXBD-UMJHXOGRSA-N
XLogP-1.38
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-1.38
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

(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanamide
CID 42640815
N-(7-amino-2-oxoheptan-3-yl)-6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanamide
CID 144955370
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide
CID 46865228
(4S)-4-(3-aminopropanoylamino)-5-oxohexanamide
CID 88955415
(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
CID 88666635
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide
CID 171843661
2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
CID 71424311
(4S)-5-[[(2R)-1-[[1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid
CID 126492495
(2R)-2-[[(2R)-2-(8-aminooctanoylamino)propanoyl]amino]propanoic acid
CID 101100546
2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
CID 23644490
2,6-diamino-N-[6-amino-1-[[5-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-6-oxoheptyl]amino]-1-oxohexan-2-yl]hexanamide;2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-oxoheptyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide;2,6-diamino-N-[5-(2,6-diaminohexanoylamino)-6-oxoheptyl]hexanamide
CID 161482186

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide?
The IUPAC name of 2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide (CID 145101471) is 2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide.
What is the SMILES notation for 2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide?
The canonical SMILES for 2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide is CNC(=O)NCCC[C@H](NC(=O)C(C)NC(=O)CCN)C(C)=O.
What is the InChIKey of 2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide?
The InChIKey is RIIRFRKJNBEXBD-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H27N5O4/c1-9(18-12(21)6-7-15)13(22)19-11(10(2)20)5-4-8-17-14(23)16-3/h9,11H,4-8,15H2,1-3H3,(H,18,21)(H,19,22)(H2,16,17,23)/t9?,11-/m0/s1.
What are the key properties of 2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide?
2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide has a molecular weight of 329.40 g/mol, XLogP of -1.38, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropanoylamino)-N-[(3S)-6-(methylcarbamoylamino)-2-oxohexan-3-yl]propanamide is sourced from PubChem (CID 145101471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).