5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C17H30N4O7 — CID 175746178

IUPAC5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)NCCNC(=O)C(C)NC(=O)C(NC(=O)CCCC(=O)O)C(C)C
InChIInChI=1S/C17H30N4O7/c1-10(2)14(21-12(22)6-5-7-13(23)24)16(26)20-11(3)15(25)18-8-9-19-17(27)28-4/h10-11,14H,5-9H2,1-4H3,(H,18,25)(H,19,27)(H,20,26)(H,21,22)(H,23,24)
InChIKeyMLOGJOFCISEXSN-UHFFFAOYSA-N
MW402.45 g/mol
LogP-0.64
Rot. Bonds12

About 5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175746178) has the molecular formula C17H30N4O7 and a molecular weight of 402.45 g/mol. Its IUPAC name is 5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID175746178
Molecular FormulaC17H30N4O7
Molecular Weight402.45 g/mol
Exact Mass402.21
IUPAC Name5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)NCCNC(=O)C(C)NC(=O)C(NC(=O)CCCC(=O)O)C(C)C
InChIInChI=1S/C17H30N4O7/c1-10(2)14(21-12(22)6-5-7-13(23)24)16(26)20-11(3)15(25)18-8-9-19-17(27)28-4/h10-11,14H,5-9H2,1-4H3,(H,18,25)(H,19,27)(H,20,26)(H,21,22)(H,23,24)
InChIKeyMLOGJOFCISEXSN-UHFFFAOYSA-N
XLogP-0.64
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 5-0.64
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

4-[[(2S)-1-[4-[[(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71473815
4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 140567814
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid
CID 106344071
2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
CID 71424311
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 59775131
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 166964103
N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
CID 138507242
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butanoic acid
CID 95989133

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 175746178) is 5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is COC(=O)NCCNC(=O)C(C)NC(=O)C(NC(=O)CCCC(=O)O)C(C)C.
What is the InChIKey of 5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is MLOGJOFCISEXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O7/c1-10(2)14(21-12(22)6-5-7-13(23)24)16(26)20-11(3)15(25)18-8-9-19-17(27)28-4/h10-11,14H,5-9H2,1-4H3,(H,18,25)(H,19,27)(H,20,26)(H,21,22)(H,23,24).
What are the key properties of 5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 402.45 g/mol, XLogP of -0.64, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175746178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).