(2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one

C29H38N2O4S — CID 10940177

IUPAC(2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one
SMILESCC[C@H](NOCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C29H38N2O4S/c1-4-25(30-35-19-22-13-9-6-10-14-22)24(17-21-11-7-5-8-12-21)27(32)31-26-18-23-15-16-29(26,28(23,2)3)20-36(31,33)34/h5-14,23-26,30H,4,15-20H2,1-3H3/t23-,24-,25+,26-,29-/m1/s1
InChIKeyMSTTYKUPCFQZKM-MWRXUHODSA-N
MW510.70 g/mol
LogP4.71
Rot. Bonds9

About (2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one

(2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one (PubChem CID 10940177) has the molecular formula C29H38N2O4S and a molecular weight of 510.70 g/mol. Its IUPAC name is (2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one
PubChem CID10940177
Molecular FormulaC29H38N2O4S
Molecular Weight510.70 g/mol
Exact Mass510.26
IUPAC Name(2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one
SMILESCC[C@H](NOCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C29H38N2O4S/c1-4-25(30-35-19-22-13-9-6-10-14-22)24(17-21-11-7-5-8-12-21)27(32)31-26-18-23-15-16-29(26,28(23,2)3)20-36(31,33)34/h5-14,23-26,30H,4,15-20H2,1-3H3/t23-,24-,25+,26-,29-/m1/s1
InChIKeyMSTTYKUPCFQZKM-MWRXUHODSA-N
XLogP4.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one?
The IUPAC name of (2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one (CID 10940177) is (2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one.
What is the SMILES notation for (2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one?
The canonical SMILES for (2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one is CC[C@H](NOCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one?
The InChIKey is MSTTYKUPCFQZKM-MWRXUHODSA-N. The full InChI is InChI=1S/C29H38N2O4S/c1-4-25(30-35-19-22-13-9-6-10-14-22)24(17-21-11-7-5-8-12-21)27(32)31-26-18-23-15-16-29(26,28(23,2)3)20-36(31,33)34/h5-14,23-26,30H,4,15-20H2,1-3H3/t23-,24-,25+,26-,29-/m1/s1.
What are the key properties of (2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one?
(2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one has a molecular weight of 510.70 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(phenylmethoxyamino)pentan-1-one is sourced from PubChem (CID 10940177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).