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

C32H46F2N4O3 — CID 58738097

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

1-N-[(2S,3S,5R)-3-amino-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58738097) has the molecular formula C32H46F2N4O3 and a molecular weight of 572.74 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3S,5R)-3-amino-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58738097
• Molecular Formula: C32H46F2N4O3
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.35
• IUPAC Name: 1-N-[(2S,3S,5R)-3-amino-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-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)NC[C@@H](C)CC)c1
• InChI: InChI=1S/C32H46F2N4O3/c1-6-15-38(16-7-2)32(41)25-13-9-12-24(18-25)31(40)37-28(19-23-11-10-14-26(33)29(23)34)27(35)17-22(5)30(39)36-20-21(4)8-3/h9-14,18,21-22,27-28H,6-8,15-17,19-20,35H2,1-5H3,(H,36,39)(H,37,40)/t21-,22+,27-,28-/m0/s1
• InChIKey: KLIWRHKYHNTLRA-DEQMQSMYSA-N
• XLogP: 5.08
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	5.08
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-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3S,5R)-3-amino-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58738097) is 1-N-[(2S,3S,5R)-3-amino-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-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-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3S,5R)-3-amino-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-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)NC[C@@H](C)CC)c1.

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

The InChIKey is KLIWRHKYHNTLRA-DEQMQSMYSA-N. The full InChI is InChI=1S/C32H46F2N4O3/c1-6-15-38(16-7-2)32(41)25-13-9-12-24(18-25)31(40)37-28(19-23-11-10-14-26(33)29(23)34)27(35)17-22(5)30(39)36-20-21(4)8-3/h9-14,18,21-22,27-28H,6-8,15-17,19-20,35H2,1-5H3,(H,36,39)(H,37,40)/t21-,22+,27-,28-/m0/s1.

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

1-N-[(2S,3S,5R)-3-amino-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 572.74 g/mol, XLogP of 5.08, 16 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-1-(2,3-difluorophenyl)-5-methyl-6-[[(2S)-2-methylbutyl]amino]-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58738097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).