(2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid

C55H80FN9O17 — CID 158648007

About (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid

(2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid (PubChem CID 158648007) has the molecular formula C55H80FN9O17 and a molecular weight of 1159.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 158648007
• Molecular Formula: C55H80FN9O17
• Molecular Weight: 1159.30 g/mol
• Exact Mass: 1158.57
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1.CC(C)[C@H](NC(=O)CCCCCNC(=O)/C=C\C(=O)O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1.O=C(O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.[2H]CF
• InChI: InChI=1S/C25H36N4O7.C15H23N3O3.C14H18N2O7.CH3F/c1-16(2)23(29-21(32)7-5-4-6-14-26-20(31)12-13-22(33)34)25(36)27-17(3)24(35)28-19-10-8-18(15-30)9-11-19;1-9(2)13(16)15(21)17-10(3)14(20)18-12-6-4-11(8-19)5-7-12;17-10(5-8-13(20)21)15-9-3-1-2-4-14(22)23-16-11(18)6-7-12(16)19;1-2/h8-13,16-17,23,30H,4-7,14-15H2,1-3H3,(H,26,31)(H,27,36)(H,28,35)(H,29,32)(H,33,34);4-7,9-10,13,19H,8,16H2,1-3H3,(H,17,21)(H,18,20);5,8H,1-4,6-7,9H2,(H,15,17)(H,20,21);1H3/b13-12-;;8-5-;/t17-,23-;10-,13-;;/m00../s1/i;;;1D
• InChIKey: IBEYUZKJGGBWNW-ZQBZJBTASA-N
• XLogP: 2.18
• TPSA: 408.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.30
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid (CID 158648007) is (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1.CC(C)[C@H](NC(=O)CCCCCNC(=O)/C=C\C(=O)O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1.O=C(O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.[2H]CF.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid?

The InChIKey is IBEYUZKJGGBWNW-ZQBZJBTASA-N. The full InChI is InChI=1S/C25H36N4O7.C15H23N3O3.C14H18N2O7.CH3F/c1-16(2)23(29-21(32)7-5-4-6-14-26-20(31)12-13-22(33)34)25(36)27-17(3)24(35)28-19-10-8-18(15-30)9-11-19;1-9(2)13(16)15(21)17-10(3)14(20)18-12-6-4-11(8-19)5-7-12;17-10(5-8-13(20)21)15-9-3-1-2-4-14(22)23-16-11(18)6-7-12(16)19;1-2/h8-13,16-17,23,30H,4-7,14-15H2,1-3H3,(H,26,31)(H,27,36)(H,28,35)(H,29,32)(H,33,34);4-7,9-10,13,19H,8,16H2,1-3H3,(H,17,21)(H,18,20);5,8H,1-4,6-7,9H2,(H,15,17)(H,20,21);1H3/b13-12-;;8-5-;/t17-,23-;10-,13-;;/m00../s1/i;;;1D.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid?

(2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 1159.30 g/mol, XLogP of 2.18, 30 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide;deuterio(fluoro)methane;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;(Z)-4-[[6-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 158648007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).