N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C35H51FN5O8P — CID 166454071

About N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 166454071) has the molecular formula C35H51FN5O8P and a molecular weight of 719.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 166454071
• Molecular Formula: C35H51FN5O8P
• Molecular Weight: 719.79 g/mol
• Exact Mass: 719.35
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: C/C(=C\CCP(=O)(NCC1CC1)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)c(F)c1)CO
• InChI: InChI=1S/C35H51FN5O8P/c1-23(2)33(40-30(43)10-6-5-7-17-41-31(44)15-16-32(41)45)35(47)38-25(4)34(46)39-29-14-13-27(19-28(29)36)22-49-50(48,37-20-26-11-12-26)18-8-9-24(3)21-42/h9,13-16,19,23,25-26,33,42H,5-8,10-12,17-18,20-22H2,1-4H3,(H,37,48)(H,38,47)(H,39,46)(H,40,43)/b24-9+/t25-,33-,50?/m0/s1
• InChIKey: GJAOHLXJRXJWKK-LEDQNJITSA-N
• XLogP: 3.93
• TPSA: 183.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.79
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 166454071) is N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is C/C(=C\CCP(=O)(NCC1CC1)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)c(F)c1)CO.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is GJAOHLXJRXJWKK-LEDQNJITSA-N. The full InChI is InChI=1S/C35H51FN5O8P/c1-23(2)33(40-30(43)10-6-5-7-17-41-31(44)15-16-32(41)45)35(47)38-25(4)34(46)39-29-14-13-27(19-28(29)36)22-49-50(48,37-20-26-11-12-26)18-8-9-24(3)21-42/h9,13-16,19,23,25-26,33,42H,5-8,10-12,17-18,20-22H2,1-4H3,(H,37,48)(H,38,47)(H,39,46)(H,40,43)/b24-9+/t25-,33-,50?/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 719.79 g/mol, XLogP of 3.93, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 166454071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).