2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide

C35H45FN4O4 — CID 139979341

About 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide

2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide (PubChem CID 139979341) has the molecular formula C35H45FN4O4 and a molecular weight of 604.77 g/mol. Its IUPAC name is 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide
• PubChem CID: 139979341
• Molecular Formula: C35H45FN4O4
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.34
• IUPAC Name: 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide
• SMILES: CCCN(CCC)C(=O)Cc1cc(CC(N)=O)cc(CC(=O)N[C@@H](Cc2ccc(F)cc2)[C@H](O)CNCc2ccccc2)c1
• InChI: InChI=1S/C35H45FN4O4/c1-3-14-40(15-4-2)35(44)22-29-17-27(20-33(37)42)16-28(18-29)21-34(43)39-31(19-25-10-12-30(36)13-11-25)32(41)24-38-23-26-8-6-5-7-9-26/h5-13,16-18,31-32,38,41H,3-4,14-15,19-24H2,1-2H3,(H2,37,42)(H,39,43)/t31-,32+/m0/s1
• InChIKey: OQVQVUCOODXZDN-AJQTZOPKSA-N
• XLogP: 3.47
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide?

The IUPAC name of 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide (CID 139979341) is 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide.

What is the SMILES notation for 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide?

The canonical SMILES for 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide is CCCN(CCC)C(=O)Cc1cc(CC(N)=O)cc(CC(=O)N[C@@H](Cc2ccc(F)cc2)[C@H](O)CNCc2ccccc2)c1.

What is the InChIKey of 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide?

The InChIKey is OQVQVUCOODXZDN-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H45FN4O4/c1-3-14-40(15-4-2)35(44)22-29-17-27(20-33(37)42)16-28(18-29)21-34(43)39-31(19-25-10-12-30(36)13-11-25)32(41)24-38-23-26-8-6-5-7-9-26/h5-13,16-18,31-32,38,41H,3-4,14-15,19-24H2,1-2H3,(H2,37,42)(H,39,43)/t31-,32+/m0/s1.

What are the key properties of 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide?

2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide has a molecular weight of 604.77 g/mol, XLogP of 3.47, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide is sourced from PubChem (CID 139979341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).