(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide

C30H51N3O6 — CID 139749850

IUPAC(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide
SMILESCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](O)CC(=O)N(C)C)C(C)(C)C)[C@H](O)C(=O)NOCc1ccccc1
InChIInChI=1S/C30H51N3O6/c1-7-8-9-10-11-12-16-19-23(26(36)29(38)32-39-21-22-17-14-13-15-18-22)28(37)31-27(30(2,3)4)24(34)20-25(35)33(5)6/h13-15,17-18,23-24,26-27,34,36H,7-12,16,19-21H2,1-6H3,(H,31,37)(H,32,38)/t23-,24-,26+,27-/m1/s1
InChIKeyZURUAQDUYDXRGH-QAPZTRRTSA-N
MW549.75 g/mol
LogP3.72
Rot. Bonds18

About (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide

(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide (PubChem CID 139749850) has the molecular formula C30H51N3O6 and a molecular weight of 549.75 g/mol. Its IUPAC name is (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide
PubChem CID139749850
Molecular FormulaC30H51N3O6
Molecular Weight549.75 g/mol
Exact Mass549.38
IUPAC Name(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide
SMILESCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](O)CC(=O)N(C)C)C(C)(C)C)[C@H](O)C(=O)NOCc1ccccc1
InChIInChI=1S/C30H51N3O6/c1-7-8-9-10-11-12-16-19-23(26(36)29(38)32-39-21-22-17-14-13-15-18-22)28(37)31-27(30(2,3)4)24(34)20-25(35)33(5)6/h13-15,17-18,23-24,26-27,34,36H,7-12,16,19-21H2,1-6H3,(H,31,37)(H,32,38)/t23-,24-,26+,27-/m1/s1
InChIKeyZURUAQDUYDXRGH-QAPZTRRTSA-N
XLogP3.72
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.75
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide?
The IUPAC name of (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide (CID 139749850) is (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide.
What is the SMILES notation for (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide?
The canonical SMILES for (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide is CCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](O)CC(=O)N(C)C)C(C)(C)C)[C@H](O)C(=O)NOCc1ccccc1.
What is the InChIKey of (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide?
The InChIKey is ZURUAQDUYDXRGH-QAPZTRRTSA-N. The full InChI is InChI=1S/C30H51N3O6/c1-7-8-9-10-11-12-16-19-23(26(36)29(38)32-39-21-22-17-14-13-15-18-22)28(37)31-27(30(2,3)4)24(34)20-25(35)33(5)6/h13-15,17-18,23-24,26-27,34,36H,7-12,16,19-21H2,1-6H3,(H,31,37)(H,32,38)/t23-,24-,26+,27-/m1/s1.
What are the key properties of (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide?
(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide has a molecular weight of 549.75 g/mol, XLogP of 3.72, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-3-hydroxy-2-nonyl-N'-phenylmethoxybutanediamide is sourced from PubChem (CID 139749850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).