(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

C21H25N3O5 — CID 38774859

IUPAC(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(CN1CCC[C@H]1C(=O)NCc1ccco1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H25N3O5/c25-20(23-15-6-7-18-19(12-15)29-11-3-10-28-18)14-24-8-1-5-17(24)21(26)22-13-16-4-2-9-27-16/h2,4,6-7,9,12,17H,1,3,5,8,10-11,13-14H2,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyJLBUYRQOVANMJF-KRWDZBQOSA-N
MW399.45 g/mol
LogP2.16
Rot. Bonds6

About (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 38774859) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID38774859
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(CN1CCC[C@H]1C(=O)NCc1ccco1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H25N3O5/c25-20(23-15-6-7-18-19(12-15)29-11-3-10-28-18)14-24-8-1-5-17(24)21(26)22-13-16-4-2-9-27-16/h2,4,6-7,9,12,17H,1,3,5,8,10-11,13-14H2,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyJLBUYRQOVANMJF-KRWDZBQOSA-N
XLogP2.16
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 33370303
N-(furan-2-ylmethyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 55578958
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909006
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
1-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 78857324
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)oxamide
CID 3154022
1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42926300
N-(furan-2-ylmethyl)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 85487201
N-(furan-2-ylmethyl)-1-[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 55590977
N-(1,3-benzodioxol-5-yl)-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 17440176
(2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95607935

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (CID 38774859) is (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(CN1CCC[C@H]1C(=O)NCc1ccco1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is JLBUYRQOVANMJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O5/c25-20(23-15-6-7-18-19(12-15)29-11-3-10-28-18)14-24-8-1-5-17(24)21(26)22-13-16-4-2-9-27-16/h2,4,6-7,9,12,17H,1,3,5,8,10-11,13-14H2,(H,22,26)(H,23,25)/t17-/m0/s1.
What are the key properties of (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 38774859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).