(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide

C28H36N6O3 — CID 66784957

IUPAC(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide
SMILESCOCCCn1c(C2CCCN(C(=O)[C@@H]3CN(C(=O)Nc4ccccc4)C[C@H]3N)C2)nc2ccccc21
InChIInChI=1S/C28H36N6O3/c1-37-16-8-15-34-25-13-6-5-12-24(25)31-26(34)20-9-7-14-32(17-20)27(35)22-18-33(19-23(22)29)28(36)30-21-10-3-2-4-11-21/h2-6,10-13,20,22-23H,7-9,14-19,29H2,1H3,(H,30,36)/t20?,22-,23-/m1/s1
InChIKeyXJYYYIHWRFUALT-JHRSTNGLSA-N
MW504.64 g/mol
LogP3.27
Rot. Bonds7

About (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide

(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide (PubChem CID 66784957) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide
PubChem CID66784957
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide
SMILESCOCCCn1c(C2CCCN(C(=O)[C@@H]3CN(C(=O)Nc4ccccc4)C[C@H]3N)C2)nc2ccccc21
InChIInChI=1S/C28H36N6O3/c1-37-16-8-15-34-25-13-6-5-12-24(25)31-26(34)20-9-7-14-32(17-20)27(35)22-18-33(19-23(22)29)28(36)30-21-10-3-2-4-11-21/h2-6,10-13,20,22-23H,7-9,14-19,29H2,1H3,(H,30,36)/t20?,22-,23-/m1/s1
InChIKeyXJYYYIHWRFUALT-JHRSTNGLSA-N
XLogP3.27
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 56933354
(3S,4R)-3-amino-N-cyclopentyl-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 66785672
methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate
CID 66785610
[(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 66786509
(2-chlorophenyl) (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 66785483
[(4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 56933353
[(3R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 66784987
2-[(3S,4R)-3-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-cyclohexylacetaldehyde
CID 87150673
[(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 87152553
[(3R,4S)-4-amino-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 66786027
[(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 66785982
[(3R,4S)-4-amino-1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 66785032

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide (CID 66784957) is (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide is COCCCn1c(C2CCCN(C(=O)[C@@H]3CN(C(=O)Nc4ccccc4)C[C@H]3N)C2)nc2ccccc21.
What is the InChIKey of (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide?
The InChIKey is XJYYYIHWRFUALT-JHRSTNGLSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-37-16-8-15-34-25-13-6-5-12-24(25)31-26(34)20-9-7-14-32(17-20)27(35)22-18-33(19-23(22)29)28(36)30-21-10-3-2-4-11-21/h2-6,10-13,20,22-23H,7-9,14-19,29H2,1H3,(H,30,36)/t20?,22-,23-/m1/s1.
What are the key properties of (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide?
(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 66784957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).