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

C29H45ClN4O7 — CID 66645588

IUPAC(2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCCCCNC(=O)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H41ClN4O3.C4H4O4/c1-6-7-12-28-24(33)18(17(2)3)13-22(31)20(27)14-29-15-23(32)30(16-25(29,4)5)21-11-9-8-10-19(21)26;5-3(6)1-2-4(7)8/h8-11,17-18,20,22,31H,6-7,12-16,27H2,1-5H3,(H,28,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,20-,22-;/m0./s1
InChIKeyJKSLKGJDFLNFHJ-JBHMLWMDSA-N
MW597.15 g/mol
LogP2.75
Rot. Bonds13

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

(2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 66645588) has the molecular formula C29H45ClN4O7 and a molecular weight of 597.15 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chlorophenyl)-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-butyl-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID66645588
Molecular FormulaC29H45ClN4O7
Molecular Weight597.15 g/mol
Exact Mass596.30
IUPAC Name(2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCCCCNC(=O)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H41ClN4O3.C4H4O4/c1-6-7-12-28-24(33)18(17(2)3)13-22(31)20(27)14-29-15-23(32)30(16-25(29,4)5)21-11-9-8-10-19(21)26;5-3(6)1-2-4(7)8/h8-11,17-18,20,22,31H,6-7,12-16,27H2,1-5H3,(H,28,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,20-,22-;/m0./s1
InChIKeyJKSLKGJDFLNFHJ-JBHMLWMDSA-N
XLogP2.75
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.15
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chlorophenyl)-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-butyl-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 66645588) is (2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chlorophenyl)-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-butyl-6-[4-(2-chlorophenyl)-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-butyl-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is CCCCNC(=O)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is JKSLKGJDFLNFHJ-JBHMLWMDSA-N. The full InChI is InChI=1S/C25H41ClN4O3.C4H4O4/c1-6-7-12-28-24(33)18(17(2)3)13-22(31)20(27)14-29-15-23(32)30(16-25(29,4)5)21-11-9-8-10-19(21)26;5-3(6)1-2-4(7)8/h8-11,17-18,20,22,31H,6-7,12-16,27H2,1-5H3,(H,28,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,20-,22-;/m0./s1.
What are the key properties of (2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
(2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 597.15 g/mol, XLogP of 2.75, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 66645588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).