(2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride

C17H27Cl2N3O5S2 — CID 67825342

IUPAC(2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@@H](NC1CSC(c2cccs2)CN(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C17H25N3O5S2.2ClH/c18-6-2-1-4-11(17(24)25)19-12-10-27-14(13-5-3-7-26-13)8-20(16(12)23)9-15(21)22;;/h3,5,7,11-12,14,19H,1-2,4,6,8-10,18H2,(H,21,22)(H,24,25);2*1H/t11-,12?,14?;;/m1../s1
InChIKeyQBWDNSMJFAXVRF-LCBDVEBMSA-N
MW488.46 g/mol
LogP1.83
Rot. Bonds10

About (2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride

(2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride (PubChem CID 67825342) has the molecular formula C17H27Cl2N3O5S2 and a molecular weight of 488.46 g/mol. Its IUPAC name is (2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride
PubChem CID67825342
Molecular FormulaC17H27Cl2N3O5S2
Molecular Weight488.46 g/mol
Exact Mass487.08
IUPAC Name(2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@@H](NC1CSC(c2cccs2)CN(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C17H25N3O5S2.2ClH/c18-6-2-1-4-11(17(24)25)19-12-10-27-14(13-5-3-7-26-13)8-20(16(12)23)9-15(21)22;;/h3,5,7,11-12,14,19H,1-2,4,6,8-10,18H2,(H,21,22)(H,24,25);2*1H/t11-,12?,14?;;/m1../s1
InChIKeyQBWDNSMJFAXVRF-LCBDVEBMSA-N
XLogP1.83
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride
CID 67825346
(2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid
CID 54539214
9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid
CID 14301786
ethyl (2S)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]nonanoate
CID 70410490
ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate
CID 70409110
ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate
CID 14234580
2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
CID 11856076
2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
CID 143094631
6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid
CID 54551262
2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
CID 161174830
(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid
CID 70044349
2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
CID 70416260

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride?
The IUPAC name of (2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride (CID 67825342) is (2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride.
What is the SMILES notation for (2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride?
The canonical SMILES for (2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride is Cl.Cl.NCCCC[C@@H](NC1CSC(c2cccs2)CN(CC(=O)O)C1=O)C(=O)O.
What is the InChIKey of (2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride?
The InChIKey is QBWDNSMJFAXVRF-LCBDVEBMSA-N. The full InChI is InChI=1S/C17H25N3O5S2.2ClH/c18-6-2-1-4-11(17(24)25)19-12-10-27-14(13-5-3-7-26-13)8-20(16(12)23)9-15(21)22;;/h3,5,7,11-12,14,19H,1-2,4,6,8-10,18H2,(H,21,22)(H,24,25);2*1H/t11-,12?,14?;;/m1../s1.
What are the key properties of (2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride?
(2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride has a molecular weight of 488.46 g/mol, XLogP of 1.83, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride is sourced from PubChem (CID 67825342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).