2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde

C29H43N5O3 — CID 87150673

IUPAC2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(C(C=O)C4CCCCC4)C[C@H]3N)C2)nc2ccccc21
InChIInChI=1S/C29H43N5O3/c1-37-16-8-15-34-26-13-6-5-12-25(26)31-28(34)22-11-7-14-32(17-22)29(36)23-18-33(19-24(23)30)27(20-35)21-9-3-2-4-10-21/h5-6,12-13,20-24,27H,2-4,7-11,14-19,30H2,1H3/t22-,23-,24-,27?/m1/s1
InChIKeyRCIKWZAVZUQHFY-WOOZGKCQSA-N
MW509.70 g/mol
LogP3.19
Rot. Bonds9

About 2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde

2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde (PubChem CID 87150673) has the molecular formula C29H43N5O3 and a molecular weight of 509.70 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde
PubChem CID87150673
Molecular FormulaC29H43N5O3
Molecular Weight509.70 g/mol
Exact Mass509.34
IUPAC Name2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(C(C=O)C4CCCCC4)C[C@H]3N)C2)nc2ccccc21
InChIInChI=1S/C29H43N5O3/c1-37-16-8-15-34-26-13-6-5-12-25(26)31-28(34)22-11-7-14-32(17-22)29(36)23-18-33(19-24(23)30)27(20-35)21-9-3-2-4-10-21/h5-6,12-13,20-24,27H,2-4,7-11,14-19,30H2,1H3/t22-,23-,24-,27?/m1/s1
InChIKeyRCIKWZAVZUQHFY-WOOZGKCQSA-N
XLogP3.19
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde?
The IUPAC name of 2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde (CID 87150673) is 2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde is COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(C(C=O)C4CCCCC4)C[C@H]3N)C2)nc2ccccc21.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde?
The InChIKey is RCIKWZAVZUQHFY-WOOZGKCQSA-N. The full InChI is InChI=1S/C29H43N5O3/c1-37-16-8-15-34-26-13-6-5-12-25(26)31-28(34)22-11-7-14-32(17-22)29(36)23-18-33(19-24(23)30)27(20-35)21-9-3-2-4-10-21/h5-6,12-13,20-24,27H,2-4,7-11,14-19,30H2,1H3/t22-,23-,24-,27?/m1/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde?
2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde has a molecular weight of 509.70 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde is sourced from PubChem (CID 87150673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).