(2R,5R,9S,16S,19S,25S)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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

C36H52N8O5S3 — CID 163189862

IUPAC(2R,5R,9S,16S,19S,25S)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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](CC(C)C)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/C36H52N8O5S3/c1-9-20(8)28-35-40-24(16-52-35)30(46)42-27(19(6)7)36(49)44-12-10-11-25(44)32(48)41-26(18(4)5)34-39-22(15-51-34)29(45)37-21(13-17(2)3)33-38-23(14-50-33)31(47)43-28/h15-21,23,25-28H,9-14H2,1-8H3,(H,37,45)(H,41,48)(H,42,46)(H,43,47)/t20-,21-,23-,25-,26-,27-,28+/m0/s1
InChIKeyNPLDQKMDNMUEOR-KWXHWTAGSA-N
MW773.06 g/mol
LogP4.73
Rot. Bonds6

About (2R,5R,9S,16S,19S,25S)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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 163189862) has the molecular formula C36H52N8O5S3 and a molecular weight of 773.06 g/mol. Its IUPAC name is (2R,5R,9S,16S,19S,25S)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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 CID163189862
Molecular FormulaC36H52N8O5S3
Molecular Weight773.06 g/mol
Exact Mass772.32
IUPAC Name(2R,5R,9S,16S,19S,25S)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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](CC(C)C)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/C36H52N8O5S3/c1-9-20(8)28-35-40-24(16-52-35)30(46)42-27(19(6)7)36(49)44-12-10-11-25(44)32(48)41-26(18(4)5)34-39-22(15-51-34)29(45)37-21(13-17(2)3)33-38-23(14-50-33)31(47)43-28/h15-21,23,25-28H,9-14H2,1-8H3,(H,37,45)(H,41,48)(H,42,46)(H,43,47)/t20-,21-,23-,25-,26-,27-,28+/m0/s1
InChIKeyNPLDQKMDNMUEOR-KWXHWTAGSA-N
XLogP4.73
TPSA174.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.06
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,5R,9S,16S,19S,25S)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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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Frequently Asked Questions

What is the IUPAC name of (2R,5R,9S,16S,19S,25S)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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 163189862) is (2R,5R,9S,16S,19S,25S)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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](CC(C)C)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)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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 NPLDQKMDNMUEOR-KWXHWTAGSA-N. The full InChI is InChI=1S/C36H52N8O5S3/c1-9-20(8)28-35-40-24(16-52-35)30(46)42-27(19(6)7)36(49)44-12-10-11-25(44)32(48)41-26(18(4)5)34-39-22(15-51-34)29(45)37-21(13-17(2)3)33-38-23(14-50-33)31(47)43-28/h15-21,23,25-28H,9-14H2,1-8H3,(H,37,45)(H,41,48)(H,42,46)(H,43,47)/t20-,21-,23-,25-,26-,27-,28+/m0/s1.
What are the key properties of (2R,5R,9S,16S,19S,25S)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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 773.06 g/mol, XLogP of 4.73, 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)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-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 163189862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).