tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate

C37H46F2IN3O5 — CID 58802898

About tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate

tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate (PubChem CID 58802898) has the molecular formula C37H46F2IN3O5 and a molecular weight of 777.69 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate
• PubChem CID: 58802898
• Molecular Formula: C37H46F2IN3O5
• Molecular Weight: 777.69 g/mol
• Exact Mass: 777.25
• IUPAC Name: tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN(Cc2cccc(I)c2)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C37H46F2IN3O5/c1-7-12-42(13-8-2)35(46)28-15-24(3)14-27(20-28)34(45)41-32(19-26-16-29(38)21-30(39)17-26)33(44)23-43(36(47)48-37(4,5)6)22-25-10-9-11-31(40)18-25/h9-11,14-18,20-21,32-33,44H,7-8,12-13,19,22-23H2,1-6H3,(H,41,45)/t32-,33+/m0/s1
• InChIKey: BGKQSDYLCUZLOG-JHOUSYSJSA-N
• XLogP: 7.28
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.69
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate (CID 58802898) is tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN(Cc2cccc(I)c2)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate?

The InChIKey is BGKQSDYLCUZLOG-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H46F2IN3O5/c1-7-12-42(13-8-2)35(46)28-15-24(3)14-27(20-28)34(45)41-32(19-26-16-29(38)21-30(39)17-26)33(44)23-43(36(47)48-37(4,5)6)22-25-10-9-11-31(40)18-25/h9-11,14-18,20-21,32-33,44H,7-8,12-13,19,22-23H2,1-6H3,(H,41,45)/t32-,33+/m0/s1.

What are the key properties of tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate?

tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate has a molecular weight of 777.69 g/mol, XLogP of 7.28, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate is sourced from PubChem (CID 58802898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).