2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid

C28H43N3O6 — CID 174594927

IUPAC2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)N[C@H](CCCCC(=O)OCc1ccccc1)C(=O)N(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C28H43N3O6/c1-3-4-17-24(27(34)35)30-28(36)29-23(26(33)31(2)22-15-9-6-10-16-22)18-11-12-19-25(32)37-20-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,3-4,6,9-12,15-20H2,1-2H3,(H,34,35)(H2,29,30,36)/t23-,24?/m1/s1
InChIKeySDELLNXIGJXBBO-MIHMCVIASA-N
MW517.67 g/mol
LogP4.39
Rot. Bonds15

About 2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid

2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 174594927) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid
PubChem CID174594927
Molecular FormulaC28H43N3O6
Molecular Weight517.67 g/mol
Exact Mass517.32
IUPAC Name2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)N[C@H](CCCCC(=O)OCc1ccccc1)C(=O)N(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C28H43N3O6/c1-3-4-17-24(27(34)35)30-28(36)29-23(26(33)31(2)22-15-9-6-10-16-22)18-11-12-19-25(32)37-20-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,3-4,6,9-12,15-20H2,1-2H3,(H,34,35)(H2,29,30,36)/t23-,24?/m1/s1
InChIKeySDELLNXIGJXBBO-MIHMCVIASA-N
XLogP4.39
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid with MolForge

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Related Compounds

benzyl 6-hydroxydecanoate
CID 154601453
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
benzyl heptadecanoate
CID 522569
2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid
CID 141279539
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
benzyl 12-methoxyoctadecanoate
CID 174381311
8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid
CID 102124375
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
dibenzyl 2-acetamidohexanedioate
CID 11811063

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of 2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid (CID 174594927) is 2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for 2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid is CCCCC(NC(=O)N[C@H](CCCCC(=O)OCc1ccccc1)C(=O)N(C)C1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is SDELLNXIGJXBBO-MIHMCVIASA-N. The full InChI is InChI=1S/C28H43N3O6/c1-3-4-17-24(27(34)35)30-28(36)29-23(26(33)31(2)22-15-9-6-10-16-22)18-11-12-19-25(32)37-20-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,3-4,6,9-12,15-20H2,1-2H3,(H,34,35)(H2,29,30,36)/t23-,24?/m1/s1.
What are the key properties of 2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid?
2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 517.67 g/mol, XLogP of 4.39, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 174594927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).