(2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide

C22H36N2O5 — CID 38025481

IUPAC(2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
SMILESCOCCN(CCOC)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1
InChIInChI=1S/C22H36N2O5/c1-23(17-18-7-5-4-6-8-18)22(26)21-20(25)10-9-19(29-21)11-12-24(13-15-27-2)14-16-28-3/h4-8,19-21,25H,9-17H2,1-3H3/t19-,20-,21-/m0/s1
InChIKeyPKVUYHRFLRXKPX-ACRUOGEOSA-N
MW408.54 g/mol
LogP1.54
Rot. Bonds12

About (2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide

(2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide (PubChem CID 38025481) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
PubChem CID38025481
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name(2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
SMILESCOCCN(CCOC)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1
InChIInChI=1S/C22H36N2O5/c1-23(17-18-7-5-4-6-8-18)22(26)21-20(25)10-9-19(29-21)11-12-24(13-15-27-2)14-16-28-3/h4-8,19-21,25H,9-17H2,1-3H3/t19-,20-,21-/m0/s1
InChIKeyPKVUYHRFLRXKPX-ACRUOGEOSA-N
XLogP1.54
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The IUPAC name of (2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide (CID 38025481) is (2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide.
What is the SMILES notation for (2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The canonical SMILES for (2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide is COCCN(CCOC)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1.
What is the InChIKey of (2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The InChIKey is PKVUYHRFLRXKPX-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-23(17-18-7-5-4-6-8-18)22(26)21-20(25)10-9-19(29-21)11-12-24(13-15-27-2)14-16-28-3/h4-8,19-21,25H,9-17H2,1-3H3/t19-,20-,21-/m0/s1.
What are the key properties of (2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
(2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 1.54, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-N-benzyl-6-[2-[bis(2-methoxyethyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide is sourced from PubChem (CID 38025481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).