2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide

C23H46N6O10S2 — CID 166464835

IUPAC2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide
SMILESCNC(CCC(=O)N(N)C(CCC(=O)NCCOCCO)C(=O)NCCOCCOS)C(=O)NCCOCCOS
InChIInChI=1S/C23H46N6O10S2/c1-25-18(22(33)27-7-11-36-14-16-38-40)2-5-21(32)29(24)19(23(34)28-8-12-37-15-17-39-41)3-4-20(31)26-6-10-35-13-9-30/h18-19,25,30,40-41H,2-17,24H2,1H3,(H,26,31)(H,27,33)(H,28,34)
InChIKeyHBGNYRVQLZNLPC-UHFFFAOYSA-N
MW630.79 g/mol
LogP-2.68
Rot. Bonds27

About 2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide

2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide (PubChem CID 166464835) has the molecular formula C23H46N6O10S2 and a molecular weight of 630.79 g/mol. Its IUPAC name is 2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide.

Molecular Properties

Compound Name2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide
PubChem CID166464835
Molecular FormulaC23H46N6O10S2
Molecular Weight630.79 g/mol
Exact Mass630.27
IUPAC Name2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide
SMILESCNC(CCC(=O)N(N)C(CCC(=O)NCCOCCO)C(=O)NCCOCCOS)C(=O)NCCOCCOS
InChIInChI=1S/C23H46N6O10S2/c1-25-18(22(33)27-7-11-36-14-16-38-40)2-5-21(32)29(24)19(23(34)28-8-12-37-15-17-39-41)3-4-20(31)26-6-10-35-13-9-30/h18-19,25,30,40-41H,2-17,24H2,1H3,(H,26,31)(H,27,33)(H,28,34)
InChIKeyHBGNYRVQLZNLPC-UHFFFAOYSA-N
XLogP-2.68
TPSA212.04 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 5-2.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide with MolForge

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Related Compounds

sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate
CID 167548386
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-(methylamino)-5-oxohexanamide
CID 178161930
(2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 137418901
2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide
CID 155219981
4-amino-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxopentanamide
CID 177324928
2-amino-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 61275223
(2R)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 78973371
3-amino-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 61274475
3-(2-hydroxyethoxy)-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]propanamide;vanadium
CID 177358681
N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pentanamide
CID 54534992
N-[2-(2-hydroxyethoxy)ethyl]-3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 88581795
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 175944386

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide?
The IUPAC name of 2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide (CID 166464835) is 2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide.
What is the SMILES notation for 2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide?
The canonical SMILES for 2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide is CNC(CCC(=O)N(N)C(CCC(=O)NCCOCCO)C(=O)NCCOCCOS)C(=O)NCCOCCOS.
What is the InChIKey of 2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide?
The InChIKey is HBGNYRVQLZNLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N6O10S2/c1-25-18(22(33)27-7-11-36-14-16-38-40)2-5-21(32)29(24)19(23(34)28-8-12-37-15-17-39-41)3-4-20(31)26-6-10-35-13-9-30/h18-19,25,30,40-41H,2-17,24H2,1H3,(H,26,31)(H,27,33)(H,28,34).
What are the key properties of 2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide?
2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide has a molecular weight of 630.79 g/mol, XLogP of -2.68, 27 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide is sourced from PubChem (CID 166464835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).