N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide

C28H41N5O6S2 — CID 155517105

IUPACN-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
SMILESCC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](NC(C)=O)CSC(=O)[C@@H](CCSC)NC1=O
InChIInChI=1S/C28H41N5O6S2/c1-6-16(2)23-27(38)31-20(12-13-40-5)28(39)41-15-22(30-18(4)34)26(37)29-17(3)24(35)32-21(25(36)33-23)14-19-10-8-7-9-11-19/h7-11,16-17,20-23H,6,12-15H2,1-5H3,(H,29,37)(H,30,34)(H,31,38)(H,32,35)(H,33,36)/t16-,17+,20+,21+,22+,23+/m0/s1
InChIKeyIOIXQYBEGXEBIV-HVSAFERVSA-N
MW607.80 g/mol
LogP0.77
Rot. Bonds8

About N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide

N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide (PubChem CID 155517105) has the molecular formula C28H41N5O6S2 and a molecular weight of 607.80 g/mol. Its IUPAC name is N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
PubChem CID155517105
Molecular FormulaC28H41N5O6S2
Molecular Weight607.80 g/mol
Exact Mass607.25
IUPAC NameN-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
SMILESCC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](NC(C)=O)CSC(=O)[C@@H](CCSC)NC1=O
InChIInChI=1S/C28H41N5O6S2/c1-6-16(2)23-27(38)31-20(12-13-40-5)28(39)41-15-22(30-18(4)34)26(37)29-17(3)24(35)32-21(25(36)33-23)14-19-10-8-7-9-11-19/h7-11,16-17,20-23H,6,12-15H2,1-5H3,(H,29,37)(H,30,34)(H,31,38)(H,32,35)(H,33,36)/t16-,17+,20+,21+,22+,23+/m0/s1
InChIKeyIOIXQYBEGXEBIV-HVSAFERVSA-N
XLogP0.77
TPSA162.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.80
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
The IUPAC name of N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide (CID 155517105) is N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide.
What is the SMILES notation for N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
The canonical SMILES for N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide is CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](NC(C)=O)CSC(=O)[C@@H](CCSC)NC1=O.
What is the InChIKey of N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
The InChIKey is IOIXQYBEGXEBIV-HVSAFERVSA-N. The full InChI is InChI=1S/C28H41N5O6S2/c1-6-16(2)23-27(38)31-20(12-13-40-5)28(39)41-15-22(30-18(4)34)26(37)29-17(3)24(35)32-21(25(36)33-23)14-19-10-8-7-9-11-19/h7-11,16-17,20-23H,6,12-15H2,1-5H3,(H,29,37)(H,30,34)(H,31,38)(H,32,35)(H,33,36)/t16-,17+,20+,21+,22+,23+/m0/s1.
What are the key properties of N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide has a molecular weight of 607.80 g/mol, XLogP of 0.77, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6R,9R,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide is sourced from PubChem (CID 155517105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).