(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide

C17H30N4O5 — CID 156544596

IUPAC(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
SMILESCC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)C(C)C
InChIInChI=1S/C17H30N4O5/c1-10(2)15(21-14(24)8-7-11(3)22)16(25)20-13(12(4)23)6-5-9-19-17(18)26/h10,13,15H,5-9H2,1-4H3,(H,20,25)(H,21,24)(H3,18,19,26)/t13-,15-/m0/s1
InChIKeyWWIIDBCWMLMTDX-ZFWWWQNUSA-N
MW370.45 g/mol
LogP0.02
Rot. Bonds12

About (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide

(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide (PubChem CID 156544596) has the molecular formula C17H30N4O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
PubChem CID156544596
Molecular FormulaC17H30N4O5
Molecular Weight370.45 g/mol
Exact Mass370.22
IUPAC Name(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
SMILESCC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)C(C)C
InChIInChI=1S/C17H30N4O5/c1-10(2)15(21-14(24)8-7-11(3)22)16(25)20-13(12(4)23)6-5-9-19-17(18)26/h10,13,15H,5-9H2,1-4H3,(H,20,25)(H,21,24)(H3,18,19,26)/t13-,15-/m0/s1
InChIKeyWWIIDBCWMLMTDX-ZFWWWQNUSA-N
XLogP0.02
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide with MolForge

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Related Compounds

N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
6-[2-(bromomethyl)prop-2-enoylamino]-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 130267244
[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate
CID 129102073
(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
CID 155400419
2-acetamido-6-amino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide;ethane
CID 168924871
[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
CID 122597124
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
CID 142572271
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 76625187
2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 168924864
2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide
CID 169185203
(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide
CID 174192697

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide?
The IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide (CID 156544596) is (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide.
What is the SMILES notation for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide?
The canonical SMILES for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide is CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)C(C)C.
What is the InChIKey of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide?
The InChIKey is WWIIDBCWMLMTDX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H30N4O5/c1-10(2)15(21-14(24)8-7-11(3)22)16(25)20-13(12(4)23)6-5-9-19-17(18)26/h10,13,15H,5-9H2,1-4H3,(H,20,25)(H,21,24)(H3,18,19,26)/t13-,15-/m0/s1.
What are the key properties of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide?
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide has a molecular weight of 370.45 g/mol, XLogP of 0.02, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide is sourced from PubChem (CID 156544596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).