(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid

C34H49ClN4O8 — CID 73347390

IUPAC(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid
SMILESCC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H45ClN4O4.C4H4O4/c1-4-19(28(38)33-27-20-9-18-10-21(27)14-30(39,12-18)13-20)11-25(36)23(32)15-34-16-26(37)35(17-29(34,2)3)24-8-6-5-7-22(24)31;5-3(6)1-2-4(7)8/h5-8,18-21,23,25,27,36,39H,4,9-17,32H2,1-3H3,(H,33,38);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,19-,20?,21?,23+,25+,27?,30?;/m1./s1
InChIKeyKLVCBVLNAFDACD-VGBQBAOCSA-N
MW677.24 g/mol
LogP2.64
Rot. Bonds11

About (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid

(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid (PubChem CID 73347390) has the molecular formula C34H49ClN4O8 and a molecular weight of 677.24 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid
PubChem CID73347390
Molecular FormulaC34H49ClN4O8
Molecular Weight677.24 g/mol
Exact Mass676.32
IUPAC Name(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid
SMILESCC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H45ClN4O4.C4H4O4/c1-4-19(28(38)33-27-20-9-18-10-21(27)14-30(39,12-18)13-20)11-25(36)23(32)15-34-16-26(37)35(17-29(34,2)3)24-8-6-5-7-22(24)31;5-3(6)1-2-4(7)8/h5-8,18-21,23,25,27,36,39H,4,9-17,32H2,1-3H3,(H,33,38);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,19-,20?,21?,23+,25+,27?,30?;/m1./s1
InChIKeyKLVCBVLNAFDACD-VGBQBAOCSA-N
XLogP2.64
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.24
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(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-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide
CID 71660223
(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
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 73350488
(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-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide
CID 71660109
(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
4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one
CID 67278543
(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
CID 66645608
(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide
CID 71462970
2-(4-benzylpiperidin-1-yl)-N-(5-hydroxy-2-adamantyl)propanamide
CID 11603631
1-(2-chlorophenyl)-2-(5-hydroxy-2-adamantyl)-4,4-dimethyldiazetidin-3-one
CID 59361492
(2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide
CID 90840894

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid?
The IUPAC name of (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid (CID 73347390) is (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid is CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid?
The InChIKey is KLVCBVLNAFDACD-VGBQBAOCSA-N. The full InChI is InChI=1S/C30H45ClN4O4.C4H4O4/c1-4-19(28(38)33-27-20-9-18-10-21(27)14-30(39,12-18)13-20)11-25(36)23(32)15-34-16-26(37)35(17-29(34,2)3)24-8-6-5-7-22(24)31;5-3(6)1-2-4(7)8/h5-8,18-21,23,25,27,36,39H,4,9-17,32H2,1-3H3,(H,33,38);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,19-,20?,21?,23+,25+,27?,30?;/m1./s1.
What are the key properties of (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid?
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid has a molecular weight of 677.24 g/mol, XLogP of 2.64, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 73347390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).