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

C30H47ClN4O7 — CID 66645822

IUPAC(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(2S)-2-methylbutyl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC[C@H](C)CNC(=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/C26H43ClN4O3.C4H4O4/c1-7-18(4)13-29-25(34)19(17(2)3)12-23(32)21(28)14-30-15-24(33)31(16-26(30,5)6)22-11-9-8-10-20(22)27;5-3(6)1-2-4(7)8/h8-11,17-19,21,23,32H,7,12-16,28H2,1-6H3,(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19?,21-,23-;/m0./s1
InChIKeyKAQPYPBNPFWHFT-FZXPQEEXSA-N
MW611.18 g/mol
LogP2.99
Rot. Bonds13

About (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(2S)-2-methylbutyl]-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-[(2S)-2-methylbutyl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 66645822) has the molecular formula C30H47ClN4O7 and a molecular weight of 611.18 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-[(2S)-2-methylbutyl]-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-[(2S)-2-methylbutyl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID66645822
Molecular FormulaC30H47ClN4O7
Molecular Weight611.18 g/mol
Exact Mass610.31
IUPAC Name(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(2S)-2-methylbutyl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC[C@H](C)CNC(=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/C26H43ClN4O3.C4H4O4/c1-7-18(4)13-29-25(34)19(17(2)3)12-23(32)21(28)14-30-15-24(33)31(16-26(30,5)6)22-11-9-8-10-20(22)27;5-3(6)1-2-4(7)8/h8-11,17-19,21,23,32H,7,12-16,28H2,1-6H3,(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19?,21-,23-;/m0./s1
InChIKeyKAQPYPBNPFWHFT-FZXPQEEXSA-N
XLogP2.99
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.18
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2S)-2-methylbutyl]-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-[(2S)-2-methylbutyl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 66645822) is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(2S)-2-methylbutyl]-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-[(2S)-2-methylbutyl]-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-[(2S)-2-methylbutyl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is CC[C@H](C)CNC(=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-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(2S)-2-methylbutyl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is KAQPYPBNPFWHFT-FZXPQEEXSA-N. The full InChI is InChI=1S/C26H43ClN4O3.C4H4O4/c1-7-18(4)13-29-25(34)19(17(2)3)12-23(32)21(28)14-30-15-24(33)31(16-26(30,5)6)22-11-9-8-10-20(22)27;5-3(6)1-2-4(7)8/h8-11,17-19,21,23,32H,7,12-16,28H2,1-6H3,(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19?,21-,23-;/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-[(2S)-2-methylbutyl]-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-[(2S)-2-methylbutyl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 611.18 g/mol, XLogP of 2.99, 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-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(2S)-2-methylbutyl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 66645822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).