(2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone

C39H50N8O5S3 — CID 163195428

IUPAC(2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone
SMILESCC[C@H](C)[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)c2csc1n2
InChIInChI=1S/C39H50N8O5S3/c1-7-22(6)31-38-43-27(19-55-38)33(49)45-30(21(4)5)39(52)47-15-11-14-28(47)35(51)44-29(20(2)3)37-42-25(18-54-37)32(48)40-24(16-23-12-9-8-10-13-23)36-41-26(17-53-36)34(50)46-31/h8-10,12-13,18-22,24,26,28-31H,7,11,14-17H2,1-6H3,(H,40,48)(H,44,51)(H,45,49)(H,46,50)/t22-,24-,26-,28-,29-,30-,31+/m0/s1
InChIKeyRGYATJKXBBMJQJ-WBJJILBUSA-N
MW807.08 g/mol
LogP4.93
Rot. Bonds6

About (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone

(2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone (PubChem CID 163195428) has the molecular formula C39H50N8O5S3 and a molecular weight of 807.08 g/mol. Its IUPAC name is (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone.

Molecular Properties

Compound Name(2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone
PubChem CID163195428
Molecular FormulaC39H50N8O5S3
Molecular Weight807.08 g/mol
Exact Mass806.31
IUPAC Name(2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone
SMILESCC[C@H](C)[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)c2csc1n2
InChIInChI=1S/C39H50N8O5S3/c1-7-22(6)31-38-43-27(19-55-38)33(49)45-30(21(4)5)39(52)47-15-11-14-28(47)35(51)44-29(20(2)3)37-42-25(18-54-37)32(48)40-24(16-23-12-9-8-10-13-23)36-41-26(17-53-36)34(50)46-31/h8-10,12-13,18-22,24,26,28-31H,7,11,14-17H2,1-6H3,(H,40,48)(H,44,51)(H,45,49)(H,46,50)/t22-,24-,26-,28-,29-,30-,31+/m0/s1
InChIKeyRGYATJKXBBMJQJ-WBJJILBUSA-N
XLogP4.93
TPSA174.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.08
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone with MolForge

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Related Compounds

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Ulithiacyclamide F
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Ulithiacyclamide G
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Frequently Asked Questions

What is the IUPAC name of (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone?
The IUPAC name of (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone (CID 163195428) is (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone.
What is the SMILES notation for (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone?
The canonical SMILES for (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone is CC[C@H](C)[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)c2csc1n2.
What is the InChIKey of (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone?
The InChIKey is RGYATJKXBBMJQJ-WBJJILBUSA-N. The full InChI is InChI=1S/C39H50N8O5S3/c1-7-22(6)31-38-43-27(19-55-38)33(49)45-30(21(4)5)39(52)47-15-11-14-28(47)35(51)44-29(20(2)3)37-42-25(18-54-37)32(48)40-24(16-23-12-9-8-10-13-23)36-41-26(17-53-36)34(50)46-31/h8-10,12-13,18-22,24,26,28-31H,7,11,14-17H2,1-6H3,(H,40,48)(H,44,51)(H,45,49)(H,46,50)/t22-,24-,26-,28-,29-,30-,31+/m0/s1.
What are the key properties of (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone?
(2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone has a molecular weight of 807.08 g/mol, XLogP of 4.93, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone is sourced from PubChem (CID 163195428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).