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

C30H46FN5O8 — CID 70696676

IUPAC(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H42FN5O4.C4H4O4/c1-16(2)19(23(35)30-14-25(3,4)24(29)36)11-21(33)20(28)12-31-13-22(34)32(15-26(31,5)6)18-9-7-8-17(27)10-18;5-3(6)1-2-4(7)8/h7-10,16,19-21,33H,11-15,28H2,1-6H3,(H2,29,36)(H,30,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,20-,21-;/m0./s1
InChIKeyKBBXDKOBZHNKRR-OFSTUUFMSA-N
MW623.72 g/mol
LogP0.94
Rot. Bonds13

About (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-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-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 70696676) has the molecular formula C30H46FN5O8 and a molecular weight of 623.72 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-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-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID70696676
Molecular FormulaC30H46FN5O8
Molecular Weight623.72 g/mol
Exact Mass623.33
IUPAC Name(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H42FN5O4.C4H4O4/c1-16(2)19(23(35)30-14-25(3,4)24(29)36)11-21(33)20(28)12-31-13-22(34)32(15-26(31,5)6)18-9-7-8-17(27)10-18;5-3(6)1-2-4(7)8/h7-10,16,19-21,33H,11-15,28H2,1-6H3,(H2,29,36)(H,30,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,20-,21-;/m0./s1
InChIKeyKBBXDKOBZHNKRR-OFSTUUFMSA-N
XLogP0.94
TPSA216.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid with MolForge

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Related Compounds

(2S,4S,5S)-5-Amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-isopropylhexanoic acid butylamide fumarate
CID 66645588
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 66645803
(2S,4S,5S)-5-Amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-isopropylhexanoic acid [(S)-2-methylbutyl]amide fumarate
CID 66645822
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-hydroxyhexanamide;(E)-but-2-enedioic acid
CID 71660190
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid
CID 73347388
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 73350486
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid
CID 73353461
(2S,4S,5S)-5-Amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-isopropylhexanoic acid butylamide fumarate
CID 60204009
(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
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 66645543
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 66645607
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(4-hydroxycyclohexyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 66645614

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-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-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 70696676) is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-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-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-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-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-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(c2cccc(F)c2)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-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is KBBXDKOBZHNKRR-OFSTUUFMSA-N. The full InChI is InChI=1S/C26H42FN5O4.C4H4O4/c1-16(2)19(23(35)30-14-25(3,4)24(29)36)11-21(33)20(28)12-31-13-22(34)32(15-26(31,5)6)18-9-7-8-17(27)10-18;5-3(6)1-2-4(7)8/h7-10,16,19-21,33H,11-15,28H2,1-6H3,(H2,29,36)(H,30,35);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-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-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-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 623.72 g/mol, XLogP of 0.94, 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-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 70696676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).