(2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid

C28H51N3O8 — CID 51350163

IUPAC(2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(=O)OCC)C(=O)OCC)C(=O)O
InChIInChI=1S/C28H51N3O8/c1-4-7-8-9-10-11-12-13-14-18-24(32)30-22(26(34)35)19-20-25(33)31-23(28(37)39-6-3)17-15-16-21(29)27(36)38-5-2/h21-23H,4-20,29H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t21?,22-,23?/m1/s1
InChIKeySCWXWAKOBNTJAK-OOMBGRCJSA-N
MW557.73 g/mol
LogP3.37
Rot. Bonds24

About (2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid

(2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid (PubChem CID 51350163) has the molecular formula C28H51N3O8 and a molecular weight of 557.73 g/mol. Its IUPAC name is (2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid
PubChem CID51350163
Molecular FormulaC28H51N3O8
Molecular Weight557.73 g/mol
Exact Mass557.37
IUPAC Name(2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(=O)OCC)C(=O)OCC)C(=O)O
InChIInChI=1S/C28H51N3O8/c1-4-7-8-9-10-11-12-13-14-18-24(32)30-22(26(34)35)19-20-25(33)31-23(28(37)39-6-3)17-15-16-21(29)27(36)38-5-2/h21-23H,4-20,29H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t21?,22-,23?/m1/s1
InChIKeySCWXWAKOBNTJAK-OOMBGRCJSA-N
XLogP3.37
TPSA174.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.73
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid (CID 51350163) is (2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(=O)OCC)C(=O)OCC)C(=O)O.
What is the InChIKey of (2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid?
The InChIKey is SCWXWAKOBNTJAK-OOMBGRCJSA-N. The full InChI is InChI=1S/C28H51N3O8/c1-4-7-8-9-10-11-12-13-14-18-24(32)30-22(26(34)35)19-20-25(33)31-23(28(37)39-6-3)17-15-16-21(29)27(36)38-5-2/h21-23H,4-20,29H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t21?,22-,23?/m1/s1.
What are the key properties of (2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid?
(2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid has a molecular weight of 557.73 g/mol, XLogP of 3.37, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(6-amino-1,7-diethoxy-1,7-dioxoheptan-2-yl)amino]-2-(dodecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 51350163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).