1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H46F2N4O3 — CID 58738224

About 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58738224) has the molecular formula C33H46F2N4O3 and a molecular weight of 584.75 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58738224
• Molecular Formula: C33H46F2N4O3
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.35
• IUPAC Name: 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cccc(F)c2F)[C@@H](N)C[C@@H](C)C(=O)NCC2CCCC2)c1
• InChI: InChI=1S/C33H46F2N4O3/c1-4-16-39(17-5-2)33(42)26-14-8-13-25(19-26)32(41)38-29(20-24-12-9-15-27(34)30(24)35)28(36)18-22(3)31(40)37-21-23-10-6-7-11-23/h8-9,12-15,19,22-23,28-29H,4-7,10-11,16-18,20-21,36H2,1-3H3,(H,37,40)(H,38,41)/t22-,28+,29+/m1/s1
• InChIKey: TVYDUYBBXGKMPC-YDTRGFDASA-N
• XLogP: 5.23
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58738224) is 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cccc(F)c2F)[C@@H](N)C[C@@H](C)C(=O)NCC2CCCC2)c1.

What is the InChIKey of 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is TVYDUYBBXGKMPC-YDTRGFDASA-N. The full InChI is InChI=1S/C33H46F2N4O3/c1-4-16-39(17-5-2)33(42)26-14-8-13-25(19-26)32(41)38-29(20-24-12-9-15-27(34)30(24)35)28(36)18-22(3)31(40)37-21-23-10-6-7-11-23/h8-9,12-15,19,22-23,28-29H,4-7,10-11,16-18,20-21,36H2,1-3H3,(H,37,40)(H,38,41)/t22-,28+,29+/m1/s1.

What are the key properties of 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 584.75 g/mol, XLogP of 5.23, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58738224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).