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

C37H51N7O6S — CID 122189792

IUPAC(2S,5S,11S,14S,20S,23S)-20-benzyl-11-[(2S)-butan-2-yl]-23-methyl-2-(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](C)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H51N7O6S/c1-6-22(4)30-37(50)44-17-11-14-28(44)33(47)39-25(18-21(2)3)35-41-27(20-51-35)32(46)38-23(5)31(45)40-26(19-24-12-8-7-9-13-24)36(49)43-16-10-15-29(43)34(48)42-30/h7-9,12-13,20-23,25-26,28-30H,6,10-11,14-19H2,1-5H3,(H,38,46)(H,39,47)(H,40,45)(H,42,48)/t22-,23-,25-,26-,28-,29-,30-/m0/s1
InChIKeyVYYBCILESAYSSU-ABJITVNWSA-N
MW721.93 g/mol
LogP2.72
Rot. Bonds6

About (2S,5S,11S,14S,20S,23S)-20-benzyl-11-[(2S)-butan-2-yl]-23-methyl-2-(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-11-[(2S)-butan-2-yl]-23-methyl-2-(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 122189792) has the molecular formula C37H51N7O6S and a molecular weight of 721.93 g/mol. Its IUPAC name is (2S,5S,11S,14S,20S,23S)-20-benzyl-11-[(2S)-butan-2-yl]-23-methyl-2-(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-11-[(2S)-butan-2-yl]-23-methyl-2-(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 CID122189792
Molecular FormulaC37H51N7O6S
Molecular Weight721.93 g/mol
Exact Mass721.36
IUPAC Name(2S,5S,11S,14S,20S,23S)-20-benzyl-11-[(2S)-butan-2-yl]-23-methyl-2-(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](C)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H51N7O6S/c1-6-22(4)30-37(50)44-17-11-14-28(44)33(47)39-25(18-21(2)3)35-41-27(20-51-35)32(46)38-23(5)31(45)40-26(19-24-12-8-7-9-13-24)36(49)43-16-10-15-29(43)34(48)42-30/h7-9,12-13,20-23,25-26,28-30H,6,10-11,14-19H2,1-5H3,(H,38,46)(H,39,47)(H,40,45)(H,42,48)/t22-,23-,25-,26-,28-,29-,30-/m0/s1
InChIKeyVYYBCILESAYSSU-ABJITVNWSA-N
XLogP2.72
TPSA169.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.93
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,5S,11S,14S,20S,23S)-20-benzyl-11-[(2S)-butan-2-yl]-23-methyl-2-(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-11-[(2S)-butan-2-yl]-23-methyl-2-(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-11-[(2S)-butan-2-yl]-23-methyl-2-(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 122189792) is (2S,5S,11S,14S,20S,23S)-20-benzyl-11-[(2S)-butan-2-yl]-23-methyl-2-(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-11-[(2S)-butan-2-yl]-23-methyl-2-(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-11-[(2S)-butan-2-yl]-23-methyl-2-(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](C)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (2S,5S,11S,14S,20S,23S)-20-benzyl-11-[(2S)-butan-2-yl]-23-methyl-2-(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 VYYBCILESAYSSU-ABJITVNWSA-N. The full InChI is InChI=1S/C37H51N7O6S/c1-6-22(4)30-37(50)44-17-11-14-28(44)33(47)39-25(18-21(2)3)35-41-27(20-51-35)32(46)38-23(5)31(45)40-26(19-24-12-8-7-9-13-24)36(49)43-16-10-15-29(43)34(48)42-30/h7-9,12-13,20-23,25-26,28-30H,6,10-11,14-19H2,1-5H3,(H,38,46)(H,39,47)(H,40,45)(H,42,48)/t22-,23-,25-,26-,28-,29-,30-/m0/s1.
What are the key properties of (2S,5S,11S,14S,20S,23S)-20-benzyl-11-[(2S)-butan-2-yl]-23-methyl-2-(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-11-[(2S)-butan-2-yl]-23-methyl-2-(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 721.93 g/mol, XLogP of 2.72, 6 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-11-[(2S)-butan-2-yl]-23-methyl-2-(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 122189792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).