(2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid

C39H51N3O10 — CID 152961661

IUPAC(2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid
SMILESCC(C)[C@H](CC(=O)CCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C39H51N3O10/c1-28(2)34(38(46)41-29(3)39(47)48)26-33(43)15-18-49-20-22-51-24-25-52-23-21-50-19-16-36(44)40-17-14-37(45)42-27-32-10-5-4-8-30(32)12-13-31-9-6-7-11-35(31)42/h4-11,28-29,34H,14-27H2,1-3H3,(H,40,44)(H,41,46)(H,47,48)/t29-,34-/m0/s1
InChIKeyUQRNLILWDLGVJT-DODOAAEWSA-N
MW721.85 g/mol
LogP3.11
Rot. Bonds24

About (2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid (PubChem CID 152961661) has the molecular formula C39H51N3O10 and a molecular weight of 721.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid
PubChem CID152961661
Molecular FormulaC39H51N3O10
Molecular Weight721.85 g/mol
Exact Mass721.36
IUPAC Name(2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid
SMILESCC(C)[C@H](CC(=O)CCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C39H51N3O10/c1-28(2)34(38(46)41-29(3)39(47)48)26-33(43)15-18-49-20-22-51-24-25-52-23-21-50-19-16-36(44)40-17-14-37(45)42-27-32-10-5-4-8-30(32)12-13-31-9-6-7-11-35(31)42/h4-11,28-29,34H,14-27H2,1-3H3,(H,40,44)(H,41,46)(H,47,48)/t29-,34-/m0/s1
InChIKeyUQRNLILWDLGVJT-DODOAAEWSA-N
XLogP3.11
TPSA169.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.85
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid (CID 152961661) is (2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid is CC(C)[C@H](CC(=O)CCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid?
The InChIKey is UQRNLILWDLGVJT-DODOAAEWSA-N. The full InChI is InChI=1S/C39H51N3O10/c1-28(2)34(38(46)41-29(3)39(47)48)26-33(43)15-18-49-20-22-51-24-25-52-23-21-50-19-16-36(44)40-17-14-37(45)42-27-32-10-5-4-8-30(32)12-13-31-9-6-7-11-35(31)42/h4-11,28-29,34H,14-27H2,1-3H3,(H,40,44)(H,41,46)(H,47,48)/t29-,34-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid has a molecular weight of 721.85 g/mol, XLogP of 3.11, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoic acid is sourced from PubChem (CID 152961661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).