[4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide

C26H47BrN8O8 — CID 18659495

IUPAC[4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide
SMILESBr.C[C@H]([C@H](C)N1CC(=O)N(COC(=O)[C@@H](N)CCCCN)C(=O)C1)N1CC(=O)N(COC(=O)[C@@H](N)CCCCN)C(=O)C1
InChIInChI=1S/C26H46N8O8.BrH/c1-17(31-11-21(35)33(22(36)12-31)15-41-25(39)19(29)7-3-5-9-27)18(2)32-13-23(37)34(24(38)14-32)16-42-26(40)20(30)8-4-6-10-28;/h17-20H,3-16,27-30H2,1-2H3;1H/t17-,18+,19-,20-;/m0./s1
InChIKeyMGEFQAWDTYNLMY-BPTVFYIFSA-N
MW679.61 g/mol
LogP-2.40
Rot. Bonds17

About [4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide

[4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide (PubChem CID 18659495) has the molecular formula C26H47BrN8O8 and a molecular weight of 679.61 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide.

Molecular Properties

Compound Name[4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide
PubChem CID18659495
Molecular FormulaC26H47BrN8O8
Molecular Weight679.61 g/mol
Exact Mass678.27
IUPAC Name[4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide
SMILESBr.C[C@H]([C@H](C)N1CC(=O)N(COC(=O)[C@@H](N)CCCCN)C(=O)C1)N1CC(=O)N(COC(=O)[C@@H](N)CCCCN)C(=O)C1
InChIInChI=1S/C26H46N8O8.BrH/c1-17(31-11-21(35)33(22(36)12-31)15-41-25(39)19(29)7-3-5-9-27)18(2)32-13-23(37)34(24(38)14-32)16-42-26(40)20(30)8-4-6-10-28;/h17-20H,3-16,27-30H2,1-2H3;1H/t17-,18+,19-,20-;/m0./s1
InChIKeyMGEFQAWDTYNLMY-BPTVFYIFSA-N
XLogP-2.40
TPSA237.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.61
LogP ≤ 5-2.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide?
The IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide (CID 18659495) is [4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide.
What is the SMILES notation for [4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide?
The canonical SMILES for [4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide is Br.C[C@H]([C@H](C)N1CC(=O)N(COC(=O)[C@@H](N)CCCCN)C(=O)C1)N1CC(=O)N(COC(=O)[C@@H](N)CCCCN)C(=O)C1.
What is the InChIKey of [4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide?
The InChIKey is MGEFQAWDTYNLMY-BPTVFYIFSA-N. The full InChI is InChI=1S/C26H46N8O8.BrH/c1-17(31-11-21(35)33(22(36)12-31)15-41-25(39)19(29)7-3-5-9-27)18(2)32-13-23(37)34(24(38)14-32)16-42-26(40)20(30)8-4-6-10-28;/h17-20H,3-16,27-30H2,1-2H3;1H/t17-,18+,19-,20-;/m0./s1.
What are the key properties of [4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide?
[4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide has a molecular weight of 679.61 g/mol, XLogP of -2.40, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R)-3-[4-[[(2S)-2,6-diaminohexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2,6-diaminohexanoate;hydrobromide is sourced from PubChem (CID 18659495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).