(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-21-methyl-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

C41H59N7O6S — CID 122189805

IUPAC(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-21-methyl-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(C)(C)C)NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C41H59N7O6S/c1-9-24(3)31-37-42-27(23-55-37)34(49)45-33(41(5,6)7)40(54)46(8)30(22-26-16-12-11-13-17-26)38(52)47-20-14-18-28(47)36(51)44-32(25(4)10-2)39(53)48-21-15-19-29(48)35(50)43-31/h11-13,16-17,23-25,28-33H,9-10,14-15,18-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,49)/t24-,25-,28-,29-,30-,31-,32-,33+/m0/s1
InChIKeyHIVTXBSWOJIFPY-MZMJYJJTSA-N
MW778.03 g/mol
LogP4.09
Rot. Bonds6

About (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-21-methyl-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-tert-butyl-21-methyl-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 122189805) has the molecular formula C41H59N7O6S and a molecular weight of 778.03 g/mol. Its IUPAC name is (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-21-methyl-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-tert-butyl-21-methyl-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 CID122189805
Molecular FormulaC41H59N7O6S
Molecular Weight778.03 g/mol
Exact Mass777.42
IUPAC Name(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-21-methyl-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(C)(C)C)NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C41H59N7O6S/c1-9-24(3)31-37-42-27(23-55-37)34(49)45-33(41(5,6)7)40(54)46(8)30(22-26-16-12-11-13-17-26)38(52)47-20-14-18-28(47)36(51)44-32(25(4)10-2)39(53)48-21-15-19-29(48)35(50)43-31/h11-13,16-17,23-25,28-33H,9-10,14-15,18-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,49)/t24-,25-,28-,29-,30-,31-,32-,33+/m0/s1
InChIKeyHIVTXBSWOJIFPY-MZMJYJJTSA-N
XLogP4.09
TPSA161.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.03
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-21-methyl-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-tert-butyl-21-methyl-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-tert-butyl-21-methyl-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 122189805) is (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-21-methyl-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-tert-butyl-21-methyl-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-tert-butyl-21-methyl-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(C)(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-tert-butyl-21-methyl-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 HIVTXBSWOJIFPY-MZMJYJJTSA-N. The full InChI is InChI=1S/C41H59N7O6S/c1-9-24(3)31-37-42-27(23-55-37)34(49)45-33(41(5,6)7)40(54)46(8)30(22-26-16-12-11-13-17-26)38(52)47-20-14-18-28(47)36(51)44-32(25(4)10-2)39(53)48-21-15-19-29(48)35(50)43-31/h11-13,16-17,23-25,28-33H,9-10,14-15,18-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,49)/t24-,25-,28-,29-,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-tert-butyl-21-methyl-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-tert-butyl-21-methyl-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 778.03 g/mol, XLogP of 4.09, 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]-23-tert-butyl-21-methyl-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 122189805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).