1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C30H41F2N3O5 — CID 10218441

About 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10218441) has the molecular formula C30H41F2N3O5 and a molecular weight of 561.67 g/mol. Its IUPAC name is 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 10218441
• Molecular Formula: C30H41F2N3O5
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.30
• IUPAC Name: 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@@H](O)CN2CC[C@@H](O)C2)c1
• InChI: InChI=1S/C30H41F2N3O5/c1-4-7-35(8-5-2)30(40)22-11-19(3)10-21(15-22)29(39)33-26(14-20-12-23(31)16-24(32)13-20)28(38)27(37)18-34-9-6-25(36)17-34/h10-13,15-16,25-28,36-38H,4-9,14,17-18H2,1-3H3,(H,33,39)/t25-,26+,27+,28-/m1/s1
• InChIKey: HWXZEWDQUUMMNW-WXIAYYLYSA-N
• XLogP: 2.66
• TPSA: 113.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10218441) is 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@@H](O)CN2CC[C@@H](O)C2)c1.

What is the InChIKey of 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is HWXZEWDQUUMMNW-WXIAYYLYSA-N. The full InChI is InChI=1S/C30H41F2N3O5/c1-4-7-35(8-5-2)30(40)22-11-19(3)10-21(15-22)29(39)33-26(14-20-12-23(31)16-24(32)13-20)28(38)27(37)18-34-9-6-25(36)17-34/h10-13,15-16,25-28,36-38H,4-9,14,17-18H2,1-3H3,(H,33,39)/t25-,26+,27+,28-/m1/s1.

What are the key properties of 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 561.67 g/mol, XLogP of 2.66, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10218441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).