(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C39H49ClN4O7S — CID 86652617

About (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 86652617) has the molecular formula C39H49ClN4O7S and a molecular weight of 753.36 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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• PubChem CID: 86652617
• Molecular Formula: C39H49ClN4O7S
• Molecular Weight: 753.36 g/mol
• Exact Mass: 752.30
• IUPAC Name: (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• SMILES: CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CONC(=O)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C39H49ClN4O7S/c1-7-48-37(49-8-2)26(3)44(23-29-25-52-34-12-10-9-11-32(29)34)36(46)33(21-27-15-19-31(20-16-27)51-39(4,5)6)42-35(45)24-50-43-38(47)41-22-28-13-17-30(40)18-14-28/h9-20,25-26,33,37H,7-8,21-24H2,1-6H3,(H,42,45)(H2,41,43,47)/t26-,33-/m0/s1
• InChIKey: YJWNCDGZTTYUOG-UBOZLPQGSA-N
• XLogP: 7.01
• TPSA: 127.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.36
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The IUPAC name of (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 86652617) is (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The canonical SMILES for (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The InChIKey is YJWNCDGZTTYUOG-UBOZLPQGSA-N. The full InChI is InChI=1S/C39H49ClN4O7S/c1-7-48-37(49-8-2)26(3)44(23-29-25-52-34-12-10-9-11-32(29)34)36(46)33(21-27-15-19-31(20-16-27)51-39(4,5)6)42-35(45)24-50-43-38(47)41-22-28-13-17-30(40)18-14-28/h9-20,25-26,33,37H,7-8,21-24H2,1-6H3,(H,42,45)(H2,41,43,47)/t26-,33-/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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 753.36 g/mol, XLogP of 7.01, 18 rotatable bonds, 3 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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 86652617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).