(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone

C38H53N7O6S — CID 122189800

IUPAC(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C38H53N7O6S/c1-7-22(3)30-35-40-26(21-52-35)32(46)39-24(5)36(49)43(6)29(20-25-14-10-9-11-15-25)37(50)44-18-12-16-27(44)34(48)42-31(23(4)8-2)38(51)45-19-13-17-28(45)33(47)41-30/h9-11,14-15,21-24,27-31H,7-8,12-13,16-20H2,1-6H3,(H,39,46)(H,41,47)(H,42,48)/t22-,23-,24-,27-,28-,29-,30-,31-/m0/s1
InChIKeySBMUNCPYFGCZIQ-YQZNXJQNSA-N
MW735.95 g/mol
LogP3.06
Rot. Bonds6

About (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone

(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone (PubChem CID 122189800) has the molecular formula C38H53N7O6S and a molecular weight of 735.95 g/mol. Its IUPAC name is (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone.

Molecular Properties

Compound Name(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
PubChem CID122189800
Molecular FormulaC38H53N7O6S
Molecular Weight735.95 g/mol
Exact Mass735.38
IUPAC Name(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C38H53N7O6S/c1-7-22(3)30-35-40-26(21-52-35)32(46)39-24(5)36(49)43(6)29(20-25-14-10-9-11-15-25)37(50)44-18-12-16-27(44)34(48)42-31(23(4)8-2)38(51)45-19-13-17-28(45)33(47)41-30/h9-11,14-15,21-24,27-31H,7-8,12-13,16-20H2,1-6H3,(H,39,46)(H,41,47)(H,42,48)/t22-,23-,24-,27-,28-,29-,30-,31-/m0/s1
InChIKeySBMUNCPYFGCZIQ-YQZNXJQNSA-N
XLogP3.06
TPSA161.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.95
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
The IUPAC name of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone (CID 122189800) is (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone.
What is the SMILES notation for (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
The canonical SMILES for (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
The InChIKey is SBMUNCPYFGCZIQ-YQZNXJQNSA-N. The full InChI is InChI=1S/C38H53N7O6S/c1-7-22(3)30-35-40-26(21-52-35)32(46)39-24(5)36(49)43(6)29(20-25-14-10-9-11-15-25)37(50)44-18-12-16-27(44)34(48)42-31(23(4)8-2)38(51)45-19-13-17-28(45)33(47)41-30/h9-11,14-15,21-24,27-31H,7-8,12-13,16-20H2,1-6H3,(H,39,46)(H,41,47)(H,42,48)/t22-,23-,24-,27-,28-,29-,30-,31-/m0/s1.
What are the key properties of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone has a molecular weight of 735.95 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-21,23-dimethyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone is sourced from PubChem (CID 122189800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).