(2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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

C36H49N7O6S — CID 122189795

IUPAC(2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)c2csc1n2
InChIInChI=1S/C36H49N7O6S/c1-6-21(4)29-34-39-25(19-50-34)31(45)37-22(5)30(44)38-24(18-23-12-8-7-9-13-23)35(48)42-16-10-14-26(42)32(46)40-28(20(2)3)36(49)43-17-11-15-27(43)33(47)41-29/h7-9,12-13,19-22,24,26-29H,6,10-11,14-18H2,1-5H3,(H,37,45)(H,38,44)(H,40,46)(H,41,47)/t21-,22-,24-,26-,27-,28-,29-/m0/s1
InChIKeyHEXGUSGVAUKXFA-HIFWOLGQSA-N
MW707.90 g/mol
LogP2.33
Rot. Bonds5

About (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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 122189795) has the molecular formula C36H49N7O6S and a molecular weight of 707.90 g/mol. Its IUPAC name is (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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 CID122189795
Molecular FormulaC36H49N7O6S
Molecular Weight707.90 g/mol
Exact Mass707.35
IUPAC Name(2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)c2csc1n2
InChIInChI=1S/C36H49N7O6S/c1-6-21(4)29-34-39-25(19-50-34)31(45)37-22(5)30(44)38-24(18-23-12-8-7-9-13-23)35(48)42-16-10-14-26(42)32(46)40-28(20(2)3)36(49)43-17-11-15-27(43)33(47)41-29/h7-9,12-13,19-22,24,26-29H,6,10-11,14-18H2,1-5H3,(H,37,45)(H,38,44)(H,40,46)(H,41,47)/t21-,22-,24-,26-,27-,28-,29-/m0/s1
InChIKeyHEXGUSGVAUKXFA-HIFWOLGQSA-N
XLogP2.33
TPSA169.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.90
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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 122189795) is (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)c2csc1n2.
What is the InChIKey of (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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 HEXGUSGVAUKXFA-HIFWOLGQSA-N. The full InChI is InChI=1S/C36H49N7O6S/c1-6-21(4)29-34-39-25(19-50-34)31(45)37-22(5)30(44)38-24(18-23-12-8-7-9-13-23)35(48)42-16-10-14-26(42)32(46)40-28(20(2)3)36(49)43-17-11-15-27(43)33(47)41-29/h7-9,12-13,19-22,24,26-29H,6,10-11,14-18H2,1-5H3,(H,37,45)(H,38,44)(H,40,46)(H,41,47)/t21-,22-,24-,26-,27-,28-,29-/m0/s1.
What are the key properties of (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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 707.90 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 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-[(2S)-butan-2-yl]-23-methyl-11-propan-2-yl-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 122189795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).