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

C34H55N5O10 — CID 70684141

IUPAC(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCOCCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H51N5O6.C4H4O4/c1-20(2)21(27(38)33-18-29(3,4)28(32)39)15-24(36)22(31)16-34-17-26(37)35(19-30(34,5)6)23-11-8-9-12-25(23)41-14-10-13-40-7;5-3(6)1-2-4(7)8/h8-9,11-12,20-22,24,36H,10,13-19,31H2,1-7H3,(H2,32,39)(H,33,38);1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,22-,24-;/m0./s1
InChIKeyCCWGAQXMRKCPOK-RKSJUUMDSA-N
MW693.84 g/mol
LogP1.22
Rot. Bonds18

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

(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 70684141) has the molecular formula C34H55N5O10 and a molecular weight of 693.84 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-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)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID70684141
Molecular FormulaC34H55N5O10
Molecular Weight693.84 g/mol
Exact Mass693.39
IUPAC Name(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCOCCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H51N5O6.C4H4O4/c1-20(2)21(27(38)33-18-29(3,4)28(32)39)15-24(36)22(31)16-34-17-26(37)35(19-30(34,5)6)23-11-8-9-12-25(23)41-14-10-13-40-7;5-3(6)1-2-4(7)8/h8-9,11-12,20-22,24,36H,10,13-19,31H2,1-7H3,(H2,32,39)(H,33,38);1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,22-,24-;/m0./s1
InChIKeyCCWGAQXMRKCPOK-RKSJUUMDSA-N
XLogP1.22
TPSA235.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-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-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-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)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 70684141) is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-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)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-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)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is COCCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=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)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is CCWGAQXMRKCPOK-RKSJUUMDSA-N. The full InChI is InChI=1S/C30H51N5O6.C4H4O4/c1-20(2)21(27(38)33-18-29(3,4)28(32)39)15-24(36)22(31)16-34-17-26(37)35(19-30(34,5)6)23-11-8-9-12-25(23)41-14-10-13-40-7;5-3(6)1-2-4(7)8/h8-9,11-12,20-22,24,36H,10,13-19,31H2,1-7H3,(H2,32,39)(H,33,38);1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,22-,24-;/m0./s1.
What are the key properties of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 693.84 g/mol, XLogP of 1.22, 18 rotatable bonds, 6 hydrogen bond donors, and 10 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)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 70684141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).