(4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide

C27H38N2O4 — CID 67305294

IUPAC(4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@@H](CCC(N)=O)Cc1ccccc1)C[C@@](C)(COC)O2
InChIInChI=1S/C27H38N2O4/c1-4-19-10-12-25-22(15-19)23(16-27(2,33-25)18-32-3)29-17-24(30)21(11-13-26(28)31)14-20-8-6-5-7-9-20/h5-10,12,15,21,23-24,29-30H,4,11,13-14,16-18H2,1-3H3,(H2,28,31)/t21-,23-,24-,27-/m0/s1
InChIKeyJXQZYBKERDIBDI-YQNORIIPSA-N
MW454.61 g/mol
LogP3.55
Rot. Bonds12

About (4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide

(4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide (PubChem CID 67305294) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is (4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide.

Molecular Properties

Compound Name(4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide
PubChem CID67305294
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name(4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@@H](CCC(N)=O)Cc1ccccc1)C[C@@](C)(COC)O2
InChIInChI=1S/C27H38N2O4/c1-4-19-10-12-25-22(15-19)23(16-27(2,33-25)18-32-3)29-17-24(30)21(11-13-26(28)31)14-20-8-6-5-7-9-20/h5-10,12,15,21,23-24,29-30H,4,11,13-14,16-18H2,1-3H3,(H2,28,31)/t21-,23-,24-,27-/m0/s1
InChIKeyJXQZYBKERDIBDI-YQNORIIPSA-N
XLogP3.55
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide?
The IUPAC name of (4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide (CID 67305294) is (4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide.
What is the SMILES notation for (4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide?
The canonical SMILES for (4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide is CCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@@H](CCC(N)=O)Cc1ccccc1)C[C@@](C)(COC)O2.
What is the InChIKey of (4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide?
The InChIKey is JXQZYBKERDIBDI-YQNORIIPSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-4-19-10-12-25-22(15-19)23(16-27(2,33-25)18-32-3)29-17-24(30)21(11-13-26(28)31)14-20-8-6-5-7-9-20/h5-10,12,15,21,23-24,29-30H,4,11,13-14,16-18H2,1-3H3,(H2,28,31)/t21-,23-,24-,27-/m0/s1.
What are the key properties of (4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide?
(4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide has a molecular weight of 454.61 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide is sourced from PubChem (CID 67305294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).