ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate

C49H64N5O9+ — CID 173058361

IUPACethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C2(C(=O)OCC)CCN(C(=O)[C@@H](Cc3cc(C)c(OCc4ccccc4)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C49H63N5O9/c1-5-60-45(56)39-16-25-53(26-17-39)49(46(57)61-6-2)21-28-51(29-22-49)44(55)42(32-37-30-34(3)43(35(4)31-37)62-33-36-12-8-7-9-13-36)63-48(59)52-23-19-40(20-24-52)54-27-18-38-14-10-11-15-41(38)50-47(54)58/h7-15,30-31,39-40,42H,5-6,16-29,32-33H2,1-4H3,(H,50,58)/p+1/t42-/m1/s1
InChIKeyGMPJDROJQJEJRI-HUESYALOSA-O
MW867.08 g/mol
LogP5.27
Rot. Bonds13

About ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate

ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate (PubChem CID 173058361) has the molecular formula C49H64N5O9+ and a molecular weight of 867.08 g/mol. Its IUPAC name is ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate
PubChem CID173058361
Molecular FormulaC49H64N5O9+
Molecular Weight867.08 g/mol
Exact Mass866.47
IUPAC Nameethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C2(C(=O)OCC)CCN(C(=O)[C@@H](Cc3cc(C)c(OCc4ccccc4)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C49H63N5O9/c1-5-60-45(56)39-16-25-53(26-17-39)49(46(57)61-6-2)21-28-51(29-22-49)44(55)42(32-37-30-34(3)43(35(4)31-37)62-33-36-12-8-7-9-13-36)63-48(59)52-23-19-40(20-24-52)54-27-18-38-14-10-11-15-41(38)50-47(54)58/h7-15,30-31,39-40,42H,5-6,16-29,32-33H2,1-4H3,(H,50,58)/p+1/t42-/m1/s1
InChIKeyGMPJDROJQJEJRI-HUESYALOSA-O
XLogP5.27
TPSA148.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.08
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate (CID 173058361) is ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate is CCOC(=O)C1CC[NH+](C2(C(=O)OCC)CCN(C(=O)[C@@H](Cc3cc(C)c(OCc4ccccc4)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.
What is the InChIKey of ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate?
The InChIKey is GMPJDROJQJEJRI-HUESYALOSA-O. The full InChI is InChI=1S/C49H63N5O9/c1-5-60-45(56)39-16-25-53(26-17-39)49(46(57)61-6-2)21-28-51(29-22-49)44(55)42(32-37-30-34(3)43(35(4)31-37)62-33-36-12-8-7-9-13-36)63-48(59)52-23-19-40(20-24-52)54-27-18-38-14-10-11-15-41(38)50-47(54)58/h7-15,30-31,39-40,42H,5-6,16-29,32-33H2,1-4H3,(H,50,58)/p+1/t42-/m1/s1.
What are the key properties of ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate?
ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate has a molecular weight of 867.08 g/mol, XLogP of 5.27, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-4-(4-ethoxycarbonylpiperidin-1-ium-1-yl)piperidine-4-carboxylate is sourced from PubChem (CID 173058361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).