2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate

C33H46N4O9 — CID 170376277

IUPAC2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate
SMILESCC[C@@]12C=C(C(=O)NCC(=O)N[C@@H](CO)C(=O)OCCOCCOCCOCCO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C33H46N4O9/c1-2-33-9-5-10-36-11-8-24-23-6-3-4-7-26(23)37(29(24)30(33)36)27(20-33)31(41)34-21-28(40)35-25(22-39)32(42)46-19-18-45-17-16-44-15-14-43-13-12-38/h3-4,6-7,20,25,30,38-39H,2,5,8-19,21-22H2,1H3,(H,34,41)(H,35,40)/t25-,30+,33-/m0/s1
InChIKeyMHWSNSZFNRCYIO-AUDQHHLHSA-N
MW642.75 g/mol
LogP0.76
Rot. Bonds18

About 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate (PubChem CID 170376277) has the molecular formula C33H46N4O9 and a molecular weight of 642.75 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate
PubChem CID170376277
Molecular FormulaC33H46N4O9
Molecular Weight642.75 g/mol
Exact Mass642.33
IUPAC Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate
SMILESCC[C@@]12C=C(C(=O)NCC(=O)N[C@@H](CO)C(=O)OCCOCCOCCOCCO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C33H46N4O9/c1-2-33-9-5-10-36-11-8-24-23-6-3-4-7-26(23)37(29(24)30(33)36)27(20-33)31(41)34-21-28(40)35-25(22-39)32(42)46-19-18-45-17-16-44-15-14-43-13-12-38/h3-4,6-7,20,25,30,38-39H,2,5,8-19,21-22H2,1H3,(H,34,41)(H,35,40)/t25-,30+,33-/m0/s1
InChIKeyMHWSNSZFNRCYIO-AUDQHHLHSA-N
XLogP0.76
TPSA160.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate?
The IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate (CID 170376277) is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate is CC[C@@]12C=C(C(=O)NCC(=O)N[C@@H](CO)C(=O)OCCOCCOCCOCCO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate?
The InChIKey is MHWSNSZFNRCYIO-AUDQHHLHSA-N. The full InChI is InChI=1S/C33H46N4O9/c1-2-33-9-5-10-36-11-8-24-23-6-3-4-7-26(23)37(29(24)30(33)36)27(20-33)31(41)34-21-28(40)35-25(22-39)32(42)46-19-18-45-17-16-44-15-14-43-13-12-38/h3-4,6-7,20,25,30,38-39H,2,5,8-19,21-22H2,1H3,(H,34,41)(H,35,40)/t25-,30+,33-/m0/s1.
What are the key properties of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate?
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate has a molecular weight of 642.75 g/mol, XLogP of 0.76, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[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]amino]acetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 170376277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).