(4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide

C33H34N2O4 — CID 46932771

IUPAC(4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide
SMILESCON(C)C(=O)CC(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N2O4/c1-35(38-2)32(37)23-31(36)30(25-39-24-26-15-7-3-8-16-26)34-33(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,30,34H,23-25H2,1-2H3/t30-/m0/s1
InChIKeySIHOQXQQSTVQSL-PMERELPUSA-N
MW522.65 g/mol
LogP5.13
Rot. Bonds13

About (4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide

(4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide (PubChem CID 46932771) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is (4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide.

Molecular Properties

Compound Name(4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide
PubChem CID46932771
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Name(4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide
SMILESCON(C)C(=O)CC(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N2O4/c1-35(38-2)32(37)23-31(36)30(25-39-24-26-15-7-3-8-16-26)34-33(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,30,34H,23-25H2,1-2H3/t30-/m0/s1
InChIKeySIHOQXQQSTVQSL-PMERELPUSA-N
XLogP5.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide?
The IUPAC name of (4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide (CID 46932771) is (4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide.
What is the SMILES notation for (4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide?
The canonical SMILES for (4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide is CON(C)C(=O)CC(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide?
The InChIKey is SIHOQXQQSTVQSL-PMERELPUSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-35(38-2)32(37)23-31(36)30(25-39-24-26-15-7-3-8-16-26)34-33(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,30,34H,23-25H2,1-2H3/t30-/m0/s1.
What are the key properties of (4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide?
(4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide has a molecular weight of 522.65 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide is sourced from PubChem (CID 46932771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).