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

C40H57N7O6S — CID 122189804

IUPAC(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-(2-methylpropyl)-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)NC(=O)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C40H57N7O6S/c1-7-24(5)32-38-43-29(22-54-38)35(49)41-27(20-23(3)4)34(48)42-28(21-26-14-10-9-11-15-26)39(52)46-18-12-16-30(46)37(51)45-33(25(6)8-2)40(53)47-19-13-17-31(47)36(50)44-32/h9-11,14-15,22-25,27-28,30-33H,7-8,12-13,16-21H2,1-6H3,(H,41,49)(H,42,48)(H,44,50)(H,45,51)/t24-,25-,27-,28-,30-,31-,32-,33-/m0/s1
InChIKeyNMJOBNXJXFKPSI-ICCDRXOOSA-N
MW764.01 g/mol
LogP3.74
Rot. Bonds8

About (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-(2-methylpropyl)-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]-23-(2-methylpropyl)-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 122189804) has the molecular formula C40H57N7O6S and a molecular weight of 764.01 g/mol. Its IUPAC name is (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-(2-methylpropyl)-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]-23-(2-methylpropyl)-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 CID122189804
Molecular FormulaC40H57N7O6S
Molecular Weight764.01 g/mol
Exact Mass763.41
IUPAC Name(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-(2-methylpropyl)-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)NC(=O)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C40H57N7O6S/c1-7-24(5)32-38-43-29(22-54-38)35(49)41-27(20-23(3)4)34(48)42-28(21-26-14-10-9-11-15-26)39(52)46-18-12-16-30(46)37(51)45-33(25(6)8-2)40(53)47-19-13-17-31(47)36(50)44-32/h9-11,14-15,22-25,27-28,30-33H,7-8,12-13,16-21H2,1-6H3,(H,41,49)(H,42,48)(H,44,50)(H,45,51)/t24-,25-,27-,28-,30-,31-,32-,33-/m0/s1
InChIKeyNMJOBNXJXFKPSI-ICCDRXOOSA-N
XLogP3.74
TPSA169.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.01
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-(2-methylpropyl)-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]-23-(2-methylpropyl)-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]-23-(2-methylpropyl)-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 122189804) is (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-(2-methylpropyl)-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]-23-(2-methylpropyl)-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]-23-(2-methylpropyl)-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)NC(=O)[C@H](CC(C)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]-23-(2-methylpropyl)-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 NMJOBNXJXFKPSI-ICCDRXOOSA-N. The full InChI is InChI=1S/C40H57N7O6S/c1-7-24(5)32-38-43-29(22-54-38)35(49)41-27(20-23(3)4)34(48)42-28(21-26-14-10-9-11-15-26)39(52)46-18-12-16-30(46)37(51)45-33(25(6)8-2)40(53)47-19-13-17-31(47)36(50)44-32/h9-11,14-15,22-25,27-28,30-33H,7-8,12-13,16-21H2,1-6H3,(H,41,49)(H,42,48)(H,44,50)(H,45,51)/t24-,25-,27-,28-,30-,31-,32-,33-/m0/s1.
What are the key properties of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-(2-methylpropyl)-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]-23-(2-methylpropyl)-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 764.01 g/mol, XLogP of 3.74, 8 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-2,11-bis[(2S)-butan-2-yl]-23-(2-methylpropyl)-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 122189804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).