2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate

C31H43N3O7 — CID 170376318

IUPAC2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate
SMILESCC[C@@]12C=C(C(=O)N(C)CC(=O)OCCOCCOCCOCCO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C31H43N3O7/c1-3-31-10-6-11-33-12-9-24-23-7-4-5-8-25(23)34(28(24)29(31)33)26(21-31)30(37)32(2)22-27(36)41-20-19-40-18-17-39-16-15-38-14-13-35/h4-5,7-8,21,29,35H,3,6,9-20,22H2,1-2H3/t29-,31+/m1/s1
InChIKeyGHKHICWQMLPNGY-VEEOACQBSA-N
MW569.70 g/mol
LogP2.63
Rot. Bonds15

About 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate (PubChem CID 170376318) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate
PubChem CID170376318
Molecular FormulaC31H43N3O7
Molecular Weight569.70 g/mol
Exact Mass569.31
IUPAC Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate
SMILESCC[C@@]12C=C(C(=O)N(C)CC(=O)OCCOCCOCCOCCO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C31H43N3O7/c1-3-31-10-6-11-33-12-9-24-23-7-4-5-8-25(23)34(28(24)29(31)33)26(21-31)30(37)32(2)22-27(36)41-20-19-40-18-17-39-16-15-38-14-13-35/h4-5,7-8,21,29,35H,3,6,9-20,22H2,1-2H3/t29-,31+/m1/s1
InChIKeyGHKHICWQMLPNGY-VEEOACQBSA-N
XLogP2.63
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate?
The IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate (CID 170376318) is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate.
What is the SMILES notation for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate?
The canonical SMILES for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate is CC[C@@]12C=C(C(=O)N(C)CC(=O)OCCOCCOCCOCCO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate?
The InChIKey is GHKHICWQMLPNGY-VEEOACQBSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-3-31-10-6-11-33-12-9-24-23-7-4-5-8-25(23)34(28(24)29(31)33)26(21-31)30(37)32(2)22-27(36)41-20-19-40-18-17-39-16-15-38-14-13-35/h4-5,7-8,21,29,35H,3,6,9-20,22H2,1-2H3/t29-,31+/m1/s1.
What are the key properties of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate?
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate has a molecular weight of 569.70 g/mol, XLogP of 2.63, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]-methylamino]acetate is sourced from PubChem (CID 170376318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).