N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide

C33H49F2N3O3S — CID 58802743

About N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide

N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide (PubChem CID 58802743) has the molecular formula C33H49F2N3O3S and a molecular weight of 605.84 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide
• PubChem CID: 58802743
• Molecular Formula: C33H49F2N3O3S
• Molecular Weight: 605.84 g/mol
• Exact Mass: 605.35
• IUPAC Name: N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide
• SMILES: CCCC(=O)N[C@H](CSC(CCC)CCC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C33H49F2N3O3S/c1-5-10-28(11-6-2)42-22-30(37-32(40)12-7-3)33(41)38-29(18-25-16-26(34)19-27(35)17-25)31(39)21-36-20-24-14-9-13-23(8-4)15-24/h9,13-17,19,28-31,36,39H,5-8,10-12,18,20-22H2,1-4H3,(H,37,40)(H,38,41)/t29-,30+,31+/m0/s1
• InChIKey: FVTPIQWPKCVXDQ-OJDZSJEKSA-N
• XLogP: 5.69
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.84
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide?

The IUPAC name of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide (CID 58802743) is N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide is CCCC(=O)N[C@H](CSC(CCC)CCC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide?

The InChIKey is FVTPIQWPKCVXDQ-OJDZSJEKSA-N. The full InChI is InChI=1S/C33H49F2N3O3S/c1-5-10-28(11-6-2)42-22-30(37-32(40)12-7-3)33(41)38-29(18-25-16-26(34)19-27(35)17-25)31(39)21-36-20-24-14-9-13-23(8-4)15-24/h9,13-17,19,28-31,36,39H,5-8,10-12,18,20-22H2,1-4H3,(H,37,40)(H,38,41)/t29-,30+,31+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide?

N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide has a molecular weight of 605.84 g/mol, XLogP of 5.69, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 58802743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).