(3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride

C19H31Cl2N3O4 — CID 171339464

IUPAC(3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride
SMILESCCc1oc(C(=O)N2C[C@H](N)CC[C@H](C(=O)O)C2)cc1CN1CCCC1.Cl.Cl
InChIInChI=1S/C19H29N3O4.2ClH/c1-2-16-14(10-21-7-3-4-8-21)9-17(26-16)18(23)22-11-13(19(24)25)5-6-15(20)12-22;;/h9,13,15H,2-8,10-12,20H2,1H3,(H,24,25);2*1H/t13-,15+;;/m0../s1
InChIKeyMXIAFPAPHGCRPO-XITMACKWSA-N
MW436.38 g/mol
LogP2.55
Rot. Bonds5

About (3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride

(3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride (PubChem CID 171339464) has the molecular formula C19H31Cl2N3O4 and a molecular weight of 436.38 g/mol. Its IUPAC name is (3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride
PubChem CID171339464
Molecular FormulaC19H31Cl2N3O4
Molecular Weight436.38 g/mol
Exact Mass435.17
IUPAC Name(3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride
SMILESCCc1oc(C(=O)N2C[C@H](N)CC[C@H](C(=O)O)C2)cc1CN1CCCC1.Cl.Cl
InChIInChI=1S/C19H29N3O4.2ClH/c1-2-16-14(10-21-7-3-4-8-21)9-17(26-16)18(23)22-11-13(19(24)25)5-6-15(20)12-22;;/h9,13,15H,2-8,10-12,20H2,1H3,(H,24,25);2*1H/t13-,15+;;/m0../s1
InChIKeyMXIAFPAPHGCRPO-XITMACKWSA-N
XLogP2.55
TPSA100.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 1093415
[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone
CID 97436355
[(3R)-3-aminopyrrolidin-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride
CID 119410829
[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164697611
6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157018108
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822361
2-[4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3-methyl-2-oxopiperazin-1-yl]acetic acid
CID 46982771
[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 131937745
5-ethyl-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 46983992
[5-ethyl-4-(morpholin-4-ylmethyl)furan-2-yl]-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 46957633
2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid
CID 120822394
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(5-ethyl-4-methylfuran-2-yl)methanone
CID 84588429

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride?
The IUPAC name of (3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride (CID 171339464) is (3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for (3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride?
The canonical SMILES for (3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride is CCc1oc(C(=O)N2C[C@H](N)CC[C@H](C(=O)O)C2)cc1CN1CCCC1.Cl.Cl.
What is the InChIKey of (3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride?
The InChIKey is MXIAFPAPHGCRPO-XITMACKWSA-N. The full InChI is InChI=1S/C19H29N3O4.2ClH/c1-2-16-14(10-21-7-3-4-8-21)9-17(26-16)18(23)22-11-13(19(24)25)5-6-15(20)12-22;;/h9,13,15H,2-8,10-12,20H2,1H3,(H,24,25);2*1H/t13-,15+;;/m0../s1.
What are the key properties of (3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride?
(3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride has a molecular weight of 436.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 171339464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).