[(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

About [(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 56933351) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is [(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name	[(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID	56933351
Molecular Formula	C29H37N5O6S
Molecular Weight	583.71 g/mol
Exact Mass	583.25
IUPAC Name	[(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILES	COCCCn1c([C@@H]2CCCN(C(=O)C3CN(S(=O)(=O)c4ccc5c(c4)OCCO5)C[C@H]3N)C2)nc2ccccc21
InChI	InChI=1S/C29H37N5O6S/c1-38-13-5-12-34-25-8-3-2-7-24(25)31-28(34)20-6-4-11-32(17-20)29(35)22-18-33(19-23(22)30)41(36,37)21-9-10-26-27(16-21)40-15-14-39-26/h2-3,7-10,16,20,22-23H,4-6,11-15,17-19,30H2,1H3/t20-,22?,23-/m1/s1
InChIKey	TZZYYXISRWMXOQ-WPLVIQRKSA-N
XLogP	2.20
TPSA	129.22 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 56933351) is [(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is COCCCn1c([C@@H]2CCCN(C(=O)C3CN(S(=O)(=O)c4ccc5c(c4)OCCO5)C[C@H]3N)C2)nc2ccccc21.

What is the InChIKey of [(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is TZZYYXISRWMXOQ-WPLVIQRKSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-38-13-5-12-34-25-8-3-2-7-24(25)31-28(34)20-6-4-11-32(17-20)29(35)22-18-33(19-23(22)30)41(36,37)21-9-10-26-27(16-21)40-15-14-39-26/h2-3,7-10,16,20,22-23H,4-6,11-15,17-19,30H2,1H3/t20-,22?,23-/m1/s1.

What are the key properties of [(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 583.71 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 56933351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).