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

C30H45Cl2N5O8 — CID 66647366

IUPAC(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,5-dichlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC(C)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(Cl)ccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H41Cl2N5O4.C4H4O4/c1-15(2)17(23(36)31-13-25(3,4)24(30)37)10-21(34)19(29)11-32-12-22(35)33(14-26(32,5)6)20-9-16(27)7-8-18(20)28;5-3(6)1-2-4(7)8/h7-9,15,17,19,21,34H,10-14,29H2,1-6H3,(H2,30,37)(H,31,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17?,19-,21-;/m0./s1
InChIKeyGZBNKBFMHIJJJP-NWSRIHJLSA-N
MW674.62 g/mol
LogP2.11
Rot. Bonds13

About (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 66647366) has the molecular formula C30H45Cl2N5O8 and a molecular weight of 674.62 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID66647366
Molecular FormulaC30H45Cl2N5O8
Molecular Weight674.62 g/mol
Exact Mass673.26
IUPAC Name(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,5-dichlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC(C)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(Cl)ccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H41Cl2N5O4.C4H4O4/c1-15(2)17(23(36)31-13-25(3,4)24(30)37)10-21(34)19(29)11-32-12-22(35)33(14-26(32,5)6)20-9-16(27)7-8-18(20)28;5-3(6)1-2-4(7)8/h7-9,15,17,19,21,34H,10-14,29H2,1-6H3,(H2,30,37)(H,31,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17?,19-,21-;/m0./s1
InChIKeyGZBNKBFMHIJJJP-NWSRIHJLSA-N
XLogP2.11
TPSA216.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.62
LogP ≤ 52.11
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-(2,5-dichlorophenyl)-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-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide
CID 66645815
(2S,4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide
CID 66645814
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)hexanamide;(E)-but-2-enedioic acid
CID 73352002
(2R,4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide
CID 66645744
(2S,4S,5S)-5-amino-6-[4-(2,5-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide
CID 66645714
5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide
CID 174576374
(2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 69008414
(4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide
CID 71659968
5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 174576383
(2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid
CID 69013437
bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid
CID 171382173
bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid
CID 171382626

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 66647366) is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is CC(C)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(Cl)ccc2Cl)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-(2,5-dichlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is GZBNKBFMHIJJJP-NWSRIHJLSA-N. The full InChI is InChI=1S/C26H41Cl2N5O4.C4H4O4/c1-15(2)17(23(36)31-13-25(3,4)24(30)37)10-21(34)19(29)11-32-12-22(35)33(14-26(32,5)6)20-9-16(27)7-8-18(20)28;5-3(6)1-2-4(7)8/h7-9,15,17,19,21,34H,10-14,29H2,1-6H3,(H2,30,37)(H,31,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17?,19-,21-;/m0./s1.
What are the key properties of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 674.62 g/mol, XLogP of 2.11, 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-(2,5-dichlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 66647366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).