N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide

C44H49F4IN4O6 — CID 87848968

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide (PubChem CID 87848968) has the molecular formula C44H49F4IN4O6 and a molecular weight of 932.79 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide
• PubChem CID: 87848968
• Molecular Formula: C44H49F4IN4O6
• Molecular Weight: 932.79 g/mol
• Exact Mass: 932.26
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide
• SMILES: CCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1CCOc3ccc(I)cc31)CCO2
• InChI: InChI=1S/C44H49F4IN4O6/c1-2-25-3-5-41-33(17-25)35(9-11-58-41)50-23-39(54)37(18-26-13-28(45)20-29(46)14-26)52-43(56)7-8-44(57)53-38(19-27-15-30(47)21-31(48)16-27)40(55)24-51-36-10-12-59-42-6-4-32(49)22-34(36)42/h3-6,13-17,20-22,35-40,50-51,54-55H,2,7-12,18-19,23-24H2,1H3,(H,52,56)(H,53,57)/t35?,36?,37-,38-,39-,40-/m0/s1
• InChIKey: RGMZZUHFXJJJJS-SFJOJQRDSA-N
• XLogP: 5.89
• TPSA: 141.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.79
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide (CID 87848968) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide is CCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1CCOc3ccc(I)cc31)CCO2.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide?

The InChIKey is RGMZZUHFXJJJJS-SFJOJQRDSA-N. The full InChI is InChI=1S/C44H49F4IN4O6/c1-2-25-3-5-41-33(17-25)35(9-11-58-41)50-23-39(54)37(18-26-13-28(45)20-29(46)14-26)52-43(56)7-8-44(57)53-38(19-27-15-30(47)21-31(48)16-27)40(55)24-51-36-10-12-59-42-6-4-32(49)22-34(36)42/h3-6,13-17,20-22,35-40,50-51,54-55H,2,7-12,18-19,23-24H2,1H3,(H,52,56)(H,53,57)/t35?,36?,37-,38-,39-,40-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide has a molecular weight of 932.79 g/mol, XLogP of 5.89, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide is sourced from PubChem (CID 87848968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).