(1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide

C29H51N3OS — CID 11562229

IUPAC(1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide
SMILESCN[C@H](CC(C)C)S(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1
InChIInChI=1S/C29H51N3OS/c1-19(2)16-27(30-5)34(33)32(7)22-12-14-28(4)21(17-22)8-9-23-25(28)13-15-29-18-31(6)20(3)24(29)10-11-26(23)29/h8,19-20,22-27,30H,9-18H2,1-7H3/t20-,22-,23+,24+,25?,26-,27-,28-,29-,34?/m0/s1
InChIKeyVSOJIINLCDWRCS-LONNGYHLSA-N
MW489.81 g/mol
LogP5.44
Rot. Bonds6

About (1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide

(1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide (PubChem CID 11562229) has the molecular formula C29H51N3OS and a molecular weight of 489.81 g/mol. Its IUPAC name is (1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide.

Molecular Properties

Compound Name(1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide
PubChem CID11562229
Molecular FormulaC29H51N3OS
Molecular Weight489.81 g/mol
Exact Mass489.38
IUPAC Name(1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide
SMILESCN[C@H](CC(C)C)S(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1
InChIInChI=1S/C29H51N3OS/c1-19(2)16-27(30-5)34(33)32(7)22-12-14-28(4)21(17-22)8-9-23-25(28)13-15-29-18-31(6)20(3)24(29)10-11-26(23)29/h8,19-20,22-27,30H,9-18H2,1-7H3/t20-,22-,23+,24+,25?,26-,27-,28-,29-,34?/m0/s1
InChIKeyVSOJIINLCDWRCS-LONNGYHLSA-N
XLogP5.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.81
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide with MolForge

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Related Compounds

(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide
CID 11496226
2-hydroxy-N,4-dimethyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)pentanamide
CID 67423562
(1S,2R,5S,6S,9R,12R,13S,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 162847174
[4-methyl-1-[methyl-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)amino]-1-oxopentan-2-yl] acetate
CID 67422972
(2R)-N-methyl-2-phenyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 71121280
N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclopropanecarboxamide
CID 25053284
(2R)-2-amino-N-methyl-3-phenyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 11496839
N-methyl-N-[(3R)-4-methyl-2-[methyl-[(1R,2S,5S,6S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]pent-1-en-3-yl]acetamide
CID 59678903
(2R)-2-acetamido-N-methyl-3-phenyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 11555566
[3-methyl-1-[methyl-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]-1-oxobutan-2-yl] acetate
CID 59678854
2-amino-3-cyano-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)propanamide
CID 67423913
4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide
CID 11540263

Frequently Asked Questions

What is the IUPAC name of (1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide?
The IUPAC name of (1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide (CID 11562229) is (1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide.
What is the SMILES notation for (1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide?
The canonical SMILES for (1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide is CN[C@H](CC(C)C)S(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1.
What is the InChIKey of (1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide?
The InChIKey is VSOJIINLCDWRCS-LONNGYHLSA-N. The full InChI is InChI=1S/C29H51N3OS/c1-19(2)16-27(30-5)34(33)32(7)22-12-14-28(4)21(17-22)8-9-23-25(28)13-15-29-18-31(6)20(3)24(29)10-11-26(23)29/h8,19-20,22-27,30H,9-18H2,1-7H3/t20-,22-,23+,24+,25?,26-,27-,28-,29-,34?/m0/s1.
What are the key properties of (1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide?
(1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide has a molecular weight of 489.81 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide is sourced from PubChem (CID 11562229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).