(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid

C17H30N4O7 — CID 174111925

IUPAC(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
SMILESCOC(=O)CCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C17H30N4O7/c1-10(2)14(21-12(22)7-4-8-13(23)28-3)15(24)20-11(16(25)26)6-5-9-19-17(18)27/h10-11,14H,4-9H2,1-3H3,(H,20,24)(H,21,22)(H,25,26)(H3,18,19,27)/t11-,14?/m0/s1
InChIKeyZTLNGCQUIIMVIU-ZSOXZCCMSA-N
MW402.45 g/mol
LogP-0.51
Rot. Bonds13

About (2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid (PubChem CID 174111925) has the molecular formula C17H30N4O7 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
PubChem CID174111925
Molecular FormulaC17H30N4O7
Molecular Weight402.45 g/mol
Exact Mass402.21
IUPAC Name(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
SMILESCOC(=O)CCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C17H30N4O7/c1-10(2)14(21-12(22)7-4-8-13(23)28-3)15(24)20-11(16(25)26)6-5-9-19-17(18)27/h10-11,14H,4-9H2,1-3H3,(H,20,24)(H,21,22)(H,25,26)(H3,18,19,27)/t11-,14?/m0/s1
InChIKeyZTLNGCQUIIMVIU-ZSOXZCCMSA-N
XLogP-0.51
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid with MolForge

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Related Compounds

[4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate
CID 176651940
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 82781084
(2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 154803604
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
CID 142572271
(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 166964103
(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid
CID 166829349
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-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 153350043
2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 168924864
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175785735
(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)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid (CID 174111925) is (2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid is COC(=O)CCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)C(C)C.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid?
The InChIKey is ZTLNGCQUIIMVIU-ZSOXZCCMSA-N. The full InChI is InChI=1S/C17H30N4O7/c1-10(2)14(21-12(22)7-4-8-13(23)28-3)15(24)20-11(16(25)26)6-5-9-19-17(18)27/h10-11,14H,4-9H2,1-3H3,(H,20,24)(H,21,22)(H,25,26)(H3,18,19,27)/t11-,14?/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid has a molecular weight of 402.45 g/mol, XLogP of -0.51, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 174111925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).