[(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C32H37N5O4 — CID 66786510

IUPAC[(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCOCCCn1c(C2CCCN(C(=O)[C@@H]3CN(C(=O)c4ccc(-c5ccccc5)o4)C[C@H]3N)C2)nc2ccccc21
InChIInChI=1S/C32H37N5O4/c1-40-18-8-17-37-27-13-6-5-12-26(27)34-30(37)23-11-7-16-35(19-23)31(38)24-20-36(21-25(24)33)32(39)29-15-14-28(41-29)22-9-3-2-4-10-22/h2-6,9-10,12-15,23-25H,7-8,11,16-21,33H2,1H3/t23?,24-,25-/m1/s1
InChIKeyGPZKXRIYOAFWID-OPWSDZRHSA-N
MW555.68 g/mol
LogP4.14
Rot. Bonds8

About [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 66786510) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID66786510
Molecular FormulaC32H37N5O4
Molecular Weight555.68 g/mol
Exact Mass555.28
IUPAC Name[(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCOCCCn1c(C2CCCN(C(=O)[C@@H]3CN(C(=O)c4ccc(-c5ccccc5)o4)C[C@H]3N)C2)nc2ccccc21
InChIInChI=1S/C32H37N5O4/c1-40-18-8-17-37-27-13-6-5-12-26(27)34-30(37)23-11-7-16-35(19-23)31(38)24-20-36(21-25(24)33)32(39)29-15-14-28(41-29)22-9-3-2-4-10-22/h2-6,9-10,12-15,23-25H,7-8,11,16-21,33H2,1H3/t23?,24-,25-/m1/s1
InChIKeyGPZKXRIYOAFWID-OPWSDZRHSA-N
XLogP4.14
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 66786510) is [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is COCCCn1c(C2CCCN(C(=O)[C@@H]3CN(C(=O)c4ccc(-c5ccccc5)o4)C[C@H]3N)C2)nc2ccccc21.
What is the InChIKey of [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is GPZKXRIYOAFWID-OPWSDZRHSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-40-18-8-17-37-27-13-6-5-12-26(27)34-30(37)23-11-7-16-35(19-23)31(38)24-20-36(21-25(24)33)32(39)29-15-14-28(41-29)22-9-3-2-4-10-22/h2-6,9-10,12-15,23-25H,7-8,11,16-21,33H2,1H3/t23?,24-,25-/m1/s1.
What are the key properties of [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
[(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 555.68 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 66786510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).