4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide

C29H46F2N4O6S — CID 59095995

About 4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide

4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide (PubChem CID 59095995) has the molecular formula C29H46F2N4O6S and a molecular weight of 616.77 g/mol. Its IUPAC name is 4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide
• PubChem CID: 59095995
• Molecular Formula: C29H46F2N4O6S
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.31
• IUPAC Name: 4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide
• SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)CCCNC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1
• InChI: InChI=1S/C29H46F2N4O6S/c1-4-7-24(8-5-2)42(40,41)18-26(34-28(38)9-6-12-32-19(3)36)29(39)35-25(27(37)17-33-23-10-11-23)15-20-13-21(30)16-22(31)14-20/h13-14,16,23-27,33,37H,4-12,15,17-18H2,1-3H3,(H,32,36)(H,34,38)(H,35,39)/t25-,26+,27+/m0/s1
• InChIKey: CCLSAAMSKPGTEV-OYUWMTPXSA-N
• XLogP: 1.89
• TPSA: 153.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide (CID 59095995) is 4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide.

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

The canonical SMILES for 4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)CCCNC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1.

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

The InChIKey is CCLSAAMSKPGTEV-OYUWMTPXSA-N. The full InChI is InChI=1S/C29H46F2N4O6S/c1-4-7-24(8-5-2)42(40,41)18-26(34-28(38)9-6-12-32-19(3)36)29(39)35-25(27(37)17-33-23-10-11-23)15-20-13-21(30)16-22(31)14-20/h13-14,16,23-27,33,37H,4-12,15,17-18H2,1-3H3,(H,32,36)(H,34,38)(H,35,39)/t25-,26+,27+/m0/s1.

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

4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide has a molecular weight of 616.77 g/mol, XLogP of 1.89, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 59095995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).