[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid

C37H53N5O8S — CID 87263410

About [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid

[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid (PubChem CID 87263410) has the molecular formula C37H53N5O8S and a molecular weight of 727.93 g/mol. Its IUPAC name is [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid
• PubChem CID: 87263410
• Molecular Formula: C37H53N5O8S
• Molecular Weight: 727.93 g/mol
• Exact Mass: 727.36
• IUPAC Name: [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid
• SMILES: CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CCCCN(C(=O)O)C(C)(C)C)NC(=O)CONC(=O)NCc1ccccc1
• InChI: InChI=1S/C37H53N5O8S/c1-7-48-34(49-8-2)26(3)41(23-28-25-51-31-20-13-12-18-29(28)31)33(44)30(19-14-15-21-42(36(46)47)37(4,5)6)39-32(43)24-50-40-35(45)38-22-27-16-10-9-11-17-27/h9-13,16-18,20,25-26,30,34H,7-8,14-15,19,21-24H2,1-6H3,(H,39,43)(H,46,47)(H2,38,40,45)/t26-,30-/m0/s1
• InChIKey: ARMYFHUSUPNHPF-YZNIXAGQSA-N
• XLogP: 5.88
• TPSA: 158.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.93
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid?

The IUPAC name of [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid (CID 87263410) is [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid.

What is the SMILES notation for [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid?

The canonical SMILES for [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid is CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CCCCN(C(=O)O)C(C)(C)C)NC(=O)CONC(=O)NCc1ccccc1.

What is the InChIKey of [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid?

The InChIKey is ARMYFHUSUPNHPF-YZNIXAGQSA-N. The full InChI is InChI=1S/C37H53N5O8S/c1-7-48-34(49-8-2)26(3)41(23-28-25-51-31-20-13-12-18-29(28)31)33(44)30(19-14-15-21-42(36(46)47)37(4,5)6)39-32(43)24-50-40-35(45)38-22-27-16-10-9-11-17-27/h9-13,16-18,20,25-26,30,34H,7-8,14-15,19,21-24H2,1-6H3,(H,39,43)(H,46,47)(H2,38,40,45)/t26-,30-/m0/s1.

What are the key properties of [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid?

[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid has a molecular weight of 727.93 g/mol, XLogP of 5.88, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87263410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).