3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide

C33H40N2O5S — CID 143117936

IUPAC3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide
SMILESC=Cc1ccc(CO[C@@H]2[C@H](O)C(COCc3ccc4ccccc4c3)OC(SC)[C@@H]2NC(=O)CCN)cc1/C=C\C
InChIInChI=1S/C33H40N2O5S/c1-4-8-26-18-23(11-13-24(26)5-2)20-39-32-30(35-29(36)15-16-34)33(41-3)40-28(31(32)37)21-38-19-22-12-14-25-9-6-7-10-27(25)17-22/h4-14,17-18,28,30-33,37H,2,15-16,19-21,34H2,1,3H3,(H,35,36)/b8-4-/t28?,30-,31-,32+,33?/m1/s1
InChIKeyXMKZJRYSAGDERW-NVTCXEDNSA-N
MW576.76 g/mol
LogP4.90
Rot. Bonds13

About 3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide

3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide (PubChem CID 143117936) has the molecular formula C33H40N2O5S and a molecular weight of 576.76 g/mol. Its IUPAC name is 3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide
PubChem CID143117936
Molecular FormulaC33H40N2O5S
Molecular Weight576.76 g/mol
Exact Mass576.27
IUPAC Name3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide
SMILESC=Cc1ccc(CO[C@@H]2[C@H](O)C(COCc3ccc4ccccc4c3)OC(SC)[C@@H]2NC(=O)CCN)cc1/C=C\C
InChIInChI=1S/C33H40N2O5S/c1-4-8-26-18-23(11-13-24(26)5-2)20-39-32-30(35-29(36)15-16-34)33(41-3)40-28(31(32)37)21-38-19-22-12-14-25-9-6-7-10-27(25)17-22/h4-14,17-18,28,30-33,37H,2,15-16,19-21,34H2,1,3H3,(H,35,36)/b8-4-/t28?,30-,31-,32+,33?/m1/s1
InChIKeyXMKZJRYSAGDERW-NVTCXEDNSA-N
XLogP4.90
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.76
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide with MolForge

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Related Compounds

N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
CID 10438291
N-[(3R,4S,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
CID 11699872
(2R,3S,4S,5S)-6-[(4-chlorophenyl)methoxymethyl]-5-ethenyl-2-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol
CID 143117930
(2R,3R,4S,5R,6R)-2-(naphthalen-2-ylmethoxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 101187106
N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide
CID 71171534
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
CID 12041682
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide
CID 10076907
methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate
CID 127049426

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide?
The IUPAC name of 3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide (CID 143117936) is 3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide.
What is the SMILES notation for 3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide?
The canonical SMILES for 3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide is C=Cc1ccc(CO[C@@H]2[C@H](O)C(COCc3ccc4ccccc4c3)OC(SC)[C@@H]2NC(=O)CCN)cc1/C=C\C.
What is the InChIKey of 3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide?
The InChIKey is XMKZJRYSAGDERW-NVTCXEDNSA-N. The full InChI is InChI=1S/C33H40N2O5S/c1-4-8-26-18-23(11-13-24(26)5-2)20-39-32-30(35-29(36)15-16-34)33(41-3)40-28(31(32)37)21-38-19-22-12-14-25-9-6-7-10-27(25)17-22/h4-14,17-18,28,30-33,37H,2,15-16,19-21,34H2,1,3H3,(H,35,36)/b8-4-/t28?,30-,31-,32+,33?/m1/s1.
What are the key properties of 3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide?
3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide has a molecular weight of 576.76 g/mol, XLogP of 4.90, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R,4S,5S)-4-[[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]methoxy]-5-hydroxy-2-methylsulfanyl-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 143117936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).