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

C27H37ClN4O6 — CID 52947025

IUPACN-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
SMILESCOC[C@H]1OC(OCCc2ccccc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C27H37ClN4O6/c1-35-17-21-24(34)25(37-16-19-9-11-20(28)12-10-19)23(32-22(33)8-5-14-31-27(29)30)26(38-21)36-15-13-18-6-3-2-4-7-18/h2-4,6-7,9-12,21,23-26,34H,5,8,13-17H2,1H3,(H,32,33)(H4,29,30,31)/t21-,23-,24-,25-,26?/m1/s1
InChIKeyDLCMZCWUSVRBPX-GGJBCWORSA-N
MW549.07 g/mol
LogP1.76
Rot. Bonds14

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

N-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide (PubChem CID 52947025) has the molecular formula C27H37ClN4O6 and a molecular weight of 549.07 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
PubChem CID52947025
Molecular FormulaC27H37ClN4O6
Molecular Weight549.07 g/mol
Exact Mass548.24
IUPAC NameN-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
SMILESCOC[C@H]1OC(OCCc2ccccc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C27H37ClN4O6/c1-35-17-21-24(34)25(37-16-19-9-11-20(28)12-10-19)23(32-22(33)8-5-14-31-27(29)30)26(38-21)36-15-13-18-6-3-2-4-7-18/h2-4,6-7,9-12,21,23-26,34H,5,8,13-17H2,1H3,(H,32,33)(H4,29,30,31)/t21-,23-,24-,25-,26?/m1/s1
InChIKeyDLCMZCWUSVRBPX-GGJBCWORSA-N
XLogP1.76
TPSA150.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.07
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The IUPAC name of N-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide (CID 52947025) is N-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide is COC[C@H]1OC(OCCc2ccccc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The InChIKey is DLCMZCWUSVRBPX-GGJBCWORSA-N. The full InChI is InChI=1S/C27H37ClN4O6/c1-35-17-21-24(34)25(37-16-19-9-11-20(28)12-10-19)23(32-22(33)8-5-14-31-27(29)30)26(38-21)36-15-13-18-6-3-2-4-7-18/h2-4,6-7,9-12,21,23-26,34H,5,8,13-17H2,1H3,(H,32,33)(H4,29,30,31)/t21-,23-,24-,25-,26?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
N-[(3R,4R,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide has a molecular weight of 549.07 g/mol, XLogP of 1.76, 14 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)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(2-phenylethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide is sourced from PubChem (CID 52947025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).