(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid

C35H51ClN4O8 — CID 73350488

About (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid

(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 73350488) has the molecular formula C35H51ClN4O8 and a molecular weight of 691.27 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
• PubChem CID: 73350488
• Molecular Formula: C35H51ClN4O8
• Molecular Weight: 691.27 g/mol
• Exact Mass: 690.34
• IUPAC Name: (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
• SMILES: CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC12CC3CC(CC(O)(C3)C1)C2.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C31H47ClN4O4.C4H4O4/c1-19(2)22(28(39)34-30-11-20-9-21(12-30)14-31(40,13-20)17-30)10-26(37)24(33)15-35-16-27(38)36(18-29(35,3)4)25-8-6-5-7-23(25)32;5-3(6)1-2-4(7)8/h5-8,19-22,24,26,37,40H,9-18,33H2,1-4H3,(H,34,39);1-2H,(H,5,6)(H,7,8)/b;2-1+/t20?,21?,22-,24-,26-,30?,31?;/m0./s1
• InChIKey: JKYRXOBVAYWQBX-CKYBPGCBSA-N
• XLogP: 3.03
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.27
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?

The IUPAC name of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 73350488) is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid.

What is the SMILES notation for (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?

The canonical SMILES for (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC12CC3CC(CC(O)(C3)C1)C2.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?

The InChIKey is JKYRXOBVAYWQBX-CKYBPGCBSA-N. The full InChI is InChI=1S/C31H47ClN4O4.C4H4O4/c1-19(2)22(28(39)34-30-11-20-9-21(12-30)14-31(40,13-20)17-30)10-26(37)24(33)15-35-16-27(38)36(18-29(35,3)4)25-8-6-5-7-23(25)32;5-3(6)1-2-4(7)8/h5-8,19-22,24,26,37,40H,9-18,33H2,1-4H3,(H,34,39);1-2H,(H,5,6)(H,7,8)/b;2-1+/t20?,21?,22-,24-,26-,30?,31?;/m0./s1.

What are the key properties of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?

(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 691.27 g/mol, XLogP of 3.03, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 73350488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).