(2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C34H53N3O7 — CID 68662427

IUPAC(2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCN(C(=O)CC3CCCCC3)C3CC3)N(C(=O)O)C2)ccc1OC
InChIInChI=1S/C34H53N3O7/c1-24(2)37(33(39)26-11-16-30(43-4)31(22-26)44-20-8-19-42-3)29-15-14-28(36(23-29)34(40)41)17-18-35(27-12-13-27)32(38)21-25-9-6-5-7-10-25/h11,16,22,24-25,27-29H,5-10,12-15,17-21,23H2,1-4H3,(H,40,41)/t28-,29-/m1/s1
InChIKeyBAKMRQZHDXVMKG-FQLXRVMXSA-N
MW615.81 g/mol
LogP5.82
Rot. Bonds15

About (2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 68662427) has the molecular formula C34H53N3O7 and a molecular weight of 615.81 g/mol. Its IUPAC name is (2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID68662427
Molecular FormulaC34H53N3O7
Molecular Weight615.81 g/mol
Exact Mass615.39
IUPAC Name(2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCN(C(=O)CC3CCCCC3)C3CC3)N(C(=O)O)C2)ccc1OC
InChIInChI=1S/C34H53N3O7/c1-24(2)37(33(39)26-11-16-30(43-4)31(22-26)44-20-8-19-42-3)29-15-14-28(36(23-29)34(40)41)17-18-35(27-12-13-27)32(38)21-25-9-6-5-7-10-25/h11,16,22,24-25,27-29H,5-10,12-15,17-21,23H2,1-4H3,(H,40,41)/t28-,29-/m1/s1
InChIKeyBAKMRQZHDXVMKG-FQLXRVMXSA-N
XLogP5.82
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.81
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 68662427) is (2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid is COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCN(C(=O)CC3CCCCC3)C3CC3)N(C(=O)O)C2)ccc1OC.
What is the InChIKey of (2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is BAKMRQZHDXVMKG-FQLXRVMXSA-N. The full InChI is InChI=1S/C34H53N3O7/c1-24(2)37(33(39)26-11-16-30(43-4)31(22-26)44-20-8-19-42-3)29-15-14-28(36(23-29)34(40)41)17-18-35(27-12-13-27)32(38)21-25-9-6-5-7-10-25/h11,16,22,24-25,27-29H,5-10,12-15,17-21,23H2,1-4H3,(H,40,41)/t28-,29-/m1/s1.
What are the key properties of (2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 615.81 g/mol, XLogP of 5.82, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68662427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).