(2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide

C31H53N3O3 — CID 23635256

IUPAC(2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N[C@H]1CC[C@]23C[C@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CN
InChIInChI=1S/C31H53N3O3/c1-9-18(2)26(37)33-23-12-13-30-16-31(30)22(11-10-21(30)27(23,4)17-32)28(5)14-20(35)25(19(3)34(7)8)29(28,6)15-24(31)36/h18-23,25,35H,9-17,32H2,1-8H3,(H,33,37)/t18-,19-,20+,21-,22-,23-,25-,27-,28-,29+,30+,31-/m0/s1
InChIKeyXAIFESHWNKXFOQ-MFZOBWRWSA-N
MW515.78 g/mol
LogP4.00
Rot. Bonds6

About (2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide

(2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide (PubChem CID 23635256) has the molecular formula C31H53N3O3 and a molecular weight of 515.78 g/mol. Its IUPAC name is (2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide
PubChem CID23635256
Molecular FormulaC31H53N3O3
Molecular Weight515.78 g/mol
Exact Mass515.41
IUPAC Name(2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N[C@H]1CC[C@]23C[C@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CN
InChIInChI=1S/C31H53N3O3/c1-9-18(2)26(37)33-23-12-13-30-16-31(30)22(11-10-21(30)27(23,4)17-32)28(5)14-20(35)25(19(3)34(7)8)29(28,6)15-24(31)36/h18-23,25,35H,9-17,32H2,1-8H3,(H,33,37)/t18-,19-,20+,21-,22-,23-,25-,27-,28-,29+,30+,31-/m0/s1
InChIKeyXAIFESHWNKXFOQ-MFZOBWRWSA-N
XLogP4.00
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.78
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide (CID 23635256) is (2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide is CC[C@H](C)C(=O)N[C@H]1CC[C@]23C[C@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CN.
What is the InChIKey of (2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide?
The InChIKey is XAIFESHWNKXFOQ-MFZOBWRWSA-N. The full InChI is InChI=1S/C31H53N3O3/c1-9-18(2)26(37)33-23-12-13-30-16-31(30)22(11-10-21(30)27(23,4)17-32)28(5)14-20(35)25(19(3)34(7)8)29(28,6)15-24(31)36/h18-23,25,35H,9-17,32H2,1-8H3,(H,33,37)/t18-,19-,20+,21-,22-,23-,25-,27-,28-,29+,30+,31-/m0/s1.
What are the key properties of (2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide?
(2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide has a molecular weight of 515.78 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylbutanamide is sourced from PubChem (CID 23635256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).