(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid

C30H47N5O8 — CID 66645471

About (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid

(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 66645471) has the molecular formula C30H47N5O8 and a molecular weight of 605.73 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
• PubChem CID: 66645471
• Molecular Formula: C30H47N5O8
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.34
• IUPAC Name: (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
• SMILES: CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C26H43N5O4.C4H4O4/c1-17(2)19(23(34)29-15-25(3,4)24(28)35)12-21(32)20(27)13-30-14-22(33)31(16-26(30,5)6)18-10-8-7-9-11-18;5-3(6)1-2-4(7)8/h7-11,17,19-21,32H,12-16,27H2,1-6H3,(H2,28,35)(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,20-,21-;/m0./s1
• InChIKey: RFXGUINAWHPWCJ-OFSTUUFMSA-N
• XLogP: 0.80
• TPSA: 216.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	0.80
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-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?

The IUPAC name of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 66645471) is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid.

What is the SMILES notation for (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?

The canonical SMILES for (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?

The InChIKey is RFXGUINAWHPWCJ-OFSTUUFMSA-N. The full InChI is InChI=1S/C26H43N5O4.C4H4O4/c1-17(2)19(23(34)29-15-25(3,4)24(28)35)12-21(32)20(27)13-30-14-22(33)31(16-26(30,5)6)18-10-8-7-9-11-18;5-3(6)1-2-4(7)8/h7-11,17,19-21,32H,12-16,27H2,1-6H3,(H2,28,35)(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,20-,21-;/m0./s1.

What are the key properties of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?

(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 605.73 g/mol, XLogP of 0.80, 13 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-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 66645471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).