3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide

C31H38N4O7 — CID 10076907

IUPAC3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide
SMILESCO[C@H]1[C@H](O)[C@@H](COCc2cccc(O)c2)OC(OCc2ccc(-c3ccccc3)cc2)[C@@H]1NC(=O)CCN=C(N)N
InChIInChI=1S/C31H38N4O7/c1-39-29-27(35-26(37)14-15-34-31(32)33)30(41-18-20-10-12-23(13-11-20)22-7-3-2-4-8-22)42-25(28(29)38)19-40-17-21-6-5-9-24(36)16-21/h2-13,16,25,27-30,36,38H,14-15,17-19H2,1H3,(H,35,37)(H4,32,33,34)/t25-,27-,28-,29-,30?/m1/s1
InChIKeyWBLNCROKJLOSJJ-ZJZZWORSSA-N
MW578.67 g/mol
LogP2.04
Rot. Bonds13

About 3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide

3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide (PubChem CID 10076907) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide
PubChem CID10076907
Molecular FormulaC31H38N4O7
Molecular Weight578.67 g/mol
Exact Mass578.27
IUPAC Name3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide
SMILESCO[C@H]1[C@H](O)[C@@H](COCc2cccc(O)c2)OC(OCc2ccc(-c3ccccc3)cc2)[C@@H]1NC(=O)CCN=C(N)N
InChIInChI=1S/C31H38N4O7/c1-39-29-27(35-26(37)14-15-34-31(32)33)30(41-18-20-10-12-23(13-11-20)22-7-3-2-4-8-22)42-25(28(29)38)19-40-17-21-6-5-9-24(36)16-21/h2-13,16,25,27-30,36,38H,14-15,17-19H2,1H3,(H,35,37)(H4,32,33,34)/t25-,27-,28-,29-,30?/m1/s1
InChIKeyWBLNCROKJLOSJJ-ZJZZWORSSA-N
XLogP2.04
TPSA170.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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
2-[(2R,3R,4R,5S,6R)-3-[3-(diaminomethylideneamino)propanoylamino]-2-ethoxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetic acid
CID 11583585
2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid
CID 11584224
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
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate
CID 102309988
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 14374475
(2R,3S,4S,5R,6R)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10828905
2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 138645338
[(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate
CID 155753147
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide?
The IUPAC name of 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) is 3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide is CO[C@H]1[C@H](O)[C@@H](COCc2cccc(O)c2)OC(OCc2ccc(-c3ccccc3)cc2)[C@@H]1NC(=O)CCN=C(N)N.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide?
The InChIKey is WBLNCROKJLOSJJ-ZJZZWORSSA-N. The full InChI is InChI=1S/C31H38N4O7/c1-39-29-27(35-26(37)14-15-34-31(32)33)30(41-18-20-10-12-23(13-11-20)22-7-3-2-4-8-22)42-25(28(29)38)19-40-17-21-6-5-9-24(36)16-21/h2-13,16,25,27-30,36,38H,14-15,17-19H2,1H3,(H,35,37)(H4,32,33,34)/t25-,27-,28-,29-,30?/m1/s1.
What are the key properties of 3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide?
3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide has a molecular weight of 578.67 g/mol, XLogP of 2.04, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide is sourced from PubChem (CID 10076907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).