(2,4-difluorophenyl) N-[2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]ethyl]carbamate

C34H40F4N4O5 — CID 91013621

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

(2,4-difluorophenyl) N-[2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]ethyl]carbamate (PubChem CID 91013621) has the molecular formula C34H40F4N4O5 and a molecular weight of 660.71 g/mol. Its IUPAC name is (2,4-difluorophenyl) N-[2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: (2,4-difluorophenyl) N-[2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]ethyl]carbamate
• PubChem CID: 91013621
• Molecular Formula: C34H40F4N4O5
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.29
• IUPAC Name: (2,4-difluorophenyl) N-[2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]ethyl]carbamate
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(CCNC(=O)Oc2ccc(F)cc2F)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C34H40F4N4O5/c1-4-9-41(10-5-2)32(44)23-12-21(3)13-24(17-23)33(45)42(11-8-40-34(46)47-31-7-6-25(35)19-28(31)38)20-30(43)29(39)16-22-14-26(36)18-27(37)15-22/h6-7,12-15,17-19,29-30,43H,4-5,8-11,16,20,39H2,1-3H3,(H,40,46)/t29-,30+/m0/s1
• InChIKey: FFXMGQRFWIOWKQ-XZWHSSHBSA-N
• XLogP: 4.98
• TPSA: 125.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2,4-difluorophenyl) N-[2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]ethyl]carbamate (CID 91013621) is (2,4-difluorophenyl) N-[2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]ethyl]carbamate.

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

The canonical SMILES for (2,4-difluorophenyl) N-[2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]ethyl]carbamate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(CCNC(=O)Oc2ccc(F)cc2F)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

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

The InChIKey is FFXMGQRFWIOWKQ-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H40F4N4O5/c1-4-9-41(10-5-2)32(44)23-12-21(3)13-24(17-23)33(45)42(11-8-40-34(46)47-31-7-6-25(35)19-28(31)38)20-30(43)29(39)16-22-14-26(36)18-27(37)15-22/h6-7,12-15,17-19,29-30,43H,4-5,8-11,16,20,39H2,1-3H3,(H,40,46)/t29-,30+/m0/s1.

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

(2,4-difluorophenyl) N-[2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]ethyl]carbamate has a molecular weight of 660.71 g/mol, XLogP of 4.98, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl) N-[2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 91013621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).