N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide

C30H37ClN4O6 — CID 10438291

IUPACN-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
SMILESCO[C@H]1[C@H](O)[C@@H](COCc2ccc3ccccc3c2)OC(OCc2ccc(Cl)cc2)[C@@H]1NC(=O)CCCN=C(N)N
InChIInChI=1S/C30H37ClN4O6/c1-38-28-26(35-25(36)7-4-14-34-30(32)33)29(40-17-19-9-12-23(31)13-10-19)41-24(27(28)37)18-39-16-20-8-11-21-5-2-3-6-22(21)15-20/h2-3,5-6,8-13,15,24,26-29,37H,4,7,14,16-18H2,1H3,(H,35,36)(H4,32,33,34)/t24-,26-,27-,28-,29?/m1/s1
InChIKeyYQLZUJLZNSMLCJ-MTUUNIGCSA-N
MW585.10 g/mol
LogP2.87
Rot. Bonds13

About N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide

N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide (PubChem CID 10438291) has the molecular formula C30H37ClN4O6 and a molecular weight of 585.10 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
PubChem CID10438291
Molecular FormulaC30H37ClN4O6
Molecular Weight585.10 g/mol
Exact Mass584.24
IUPAC NameN-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
SMILESCO[C@H]1[C@H](O)[C@@H](COCc2ccc3ccccc3c2)OC(OCc2ccc(Cl)cc2)[C@@H]1NC(=O)CCCN=C(N)N
InChIInChI=1S/C30H37ClN4O6/c1-38-28-26(35-25(36)7-4-14-34-30(32)33)29(40-17-19-9-12-23(31)13-10-19)41-24(27(28)37)18-39-16-20-8-11-21-5-2-3-6-22(21)15-20/h2-3,5-6,8-13,15,24,26-29,37H,4,7,14,16-18H2,1H3,(H,35,36)(H4,32,33,34)/t24-,26-,27-,28-,29?/m1/s1
InChIKeyYQLZUJLZNSMLCJ-MTUUNIGCSA-N
XLogP2.87
TPSA150.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.10
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid
CID 11584224
2-[(2R,3R,4R,5S,6R)-3-[3-(diaminomethylideneamino)propanoylamino]-2-ethoxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetic acid
CID 11583585
(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
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
(2R,3R,4R,5R,6R)-6-[(4-chlorophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 22956578
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
[(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate
CID 155753147
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
(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 N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The IUPAC name of 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) is N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide is CO[C@H]1[C@H](O)[C@@H](COCc2ccc3ccccc3c2)OC(OCc2ccc(Cl)cc2)[C@@H]1NC(=O)CCCN=C(N)N.
What is the InChIKey of N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The InChIKey is YQLZUJLZNSMLCJ-MTUUNIGCSA-N. The full InChI is InChI=1S/C30H37ClN4O6/c1-38-28-26(35-25(36)7-4-14-34-30(32)33)29(40-17-19-9-12-23(31)13-10-19)41-24(27(28)37)18-39-16-20-8-11-21-5-2-3-6-22(21)15-20/h2-3,5-6,8-13,15,24,26-29,37H,4,7,14,16-18H2,1H3,(H,35,36)(H4,32,33,34)/t24-,26-,27-,28-,29?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide has a molecular weight of 585.10 g/mol, XLogP of 2.87, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide is sourced from PubChem (CID 10438291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).