(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide

C49H52ClN5O7S — CID 86652621

IUPAC(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide
SMILESCCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CONC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C49H52ClN5O7S/c1-4-60-47(61-5-2)34(3)55(31-36-33-63-43-24-16-15-23-41(36)43)46(58)42(52-45(57)32-62-54-48(59)51-30-35-25-27-40(50)28-26-35)29-44(56)53-49(37-17-9-6-10-18-37,38-19-11-7-12-20-38)39-21-13-8-14-22-39/h6-28,33-34,42,47H,4-5,29-32H2,1-3H3,(H,52,57)(H,53,56)(H2,51,54,59)/t34-,42-/m0/s1
InChIKeySDLRPCGIVRLDAD-AJWXIOOLSA-N
MW890.50 g/mol
LogP8.09
Rot. Bonds21

About (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide

(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide (PubChem CID 86652621) has the molecular formula C49H52ClN5O7S and a molecular weight of 890.50 g/mol. Its IUPAC name is (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide.

Molecular Properties

Compound Name(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide
PubChem CID86652621
Molecular FormulaC49H52ClN5O7S
Molecular Weight890.50 g/mol
Exact Mass889.33
IUPAC Name(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide
SMILESCCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CONC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C49H52ClN5O7S/c1-4-60-47(61-5-2)34(3)55(31-36-33-63-43-24-16-15-23-41(36)43)46(58)42(52-45(57)32-62-54-48(59)51-30-35-25-27-40(50)28-26-35)29-44(56)53-49(37-17-9-6-10-18-37,38-19-11-7-12-20-38)39-21-13-8-14-22-39/h6-28,33-34,42,47H,4-5,29-32H2,1-3H3,(H,52,57)(H,53,56)(H2,51,54,59)/t34-,42-/m0/s1
InChIKeySDLRPCGIVRLDAD-AJWXIOOLSA-N
XLogP8.09
TPSA147.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.50
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide 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 (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide?
The IUPAC name of (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide (CID 86652621) is (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide.
What is the SMILES notation for (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide?
The canonical SMILES for (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide is CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CONC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide?
The InChIKey is SDLRPCGIVRLDAD-AJWXIOOLSA-N. The full InChI is InChI=1S/C49H52ClN5O7S/c1-4-60-47(61-5-2)34(3)55(31-36-33-63-43-24-16-15-23-41(36)43)46(58)42(52-45(57)32-62-54-48(59)51-30-35-25-27-40(50)28-26-35)29-44(56)53-49(37-17-9-6-10-18-37,38-19-11-7-12-20-38)39-21-13-8-14-22-39/h6-28,33-34,42,47H,4-5,29-32H2,1-3H3,(H,52,57)(H,53,56)(H2,51,54,59)/t34-,42-/m0/s1.
What are the key properties of (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide?
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide has a molecular weight of 890.50 g/mol, XLogP of 8.09, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide is sourced from PubChem (CID 86652621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).