(2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone

C37H49N7O6S3 — CID 10417806

IUPAC(2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone
SMILESCSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H49N7O6S3/c1-51-19-14-24-36(49)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-25(15-20-52-2)35(48)42-16-6-11-28(42)33(47)40-26(21-23-9-4-3-5-10-23)34-41-27(22-53-34)31(45)38-24/h3-5,9-10,22,24-26,28-30H,6-8,11-21H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)/t24-,25-,26-,28-,29-,30-/m0/s1
InChIKeySWVJMXXZNXPPSG-QXUMGSNFSA-N
MW784.04 g/mol
LogP2.62
Rot. Bonds8

About (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone

(2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone (PubChem CID 10417806) has the molecular formula C37H49N7O6S3 and a molecular weight of 784.04 g/mol. Its IUPAC name is (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone.

Molecular Properties

Compound Name(2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone
PubChem CID10417806
Molecular FormulaC37H49N7O6S3
Molecular Weight784.04 g/mol
Exact Mass783.29
IUPAC Name(2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone
SMILESCSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H49N7O6S3/c1-51-19-14-24-36(49)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-25(15-20-52-2)35(48)42-16-6-11-28(42)33(47)40-26(21-23-9-4-3-5-10-23)34-41-27(22-53-34)31(45)38-24/h3-5,9-10,22,24-26,28-30H,6-8,11-21H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)/t24-,25-,26-,28-,29-,30-/m0/s1
InChIKeySWVJMXXZNXPPSG-QXUMGSNFSA-N
XLogP2.62
TPSA161.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.04
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone?
The IUPAC name of (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone (CID 10417806) is (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone.
What is the SMILES notation for (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone?
The canonical SMILES for (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone is CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone?
The InChIKey is SWVJMXXZNXPPSG-QXUMGSNFSA-N. The full InChI is InChI=1S/C37H49N7O6S3/c1-51-19-14-24-36(49)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-25(15-20-52-2)35(48)42-16-6-11-28(42)33(47)40-26(21-23-9-4-3-5-10-23)34-41-27(22-53-34)31(45)38-24/h3-5,9-10,22,24-26,28-30H,6-8,11-21H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)/t24-,25-,26-,28-,29-,30-/m0/s1.
What are the key properties of (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone?
(2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone has a molecular weight of 784.04 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone is sourced from PubChem (CID 10417806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).