(1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

C26H41N5O7S2 — CID 44544456

IUPAC(1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCC(C)[C@H]1NC(=O)C2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCC(=O)N3CCNCC3)C(=O)N2)OC(=O)C[C@@H]1O
InChIInChI=1S/C26H41N5O7S2/c1-16(2)24-20(32)14-23(35)38-17-5-3-4-12-39-40-15-19(26(37)30-24)29-25(36)18(28-21(33)13-17)6-7-22(34)31-10-8-27-9-11-31/h3,5,16-20,24,27,32H,4,6-15H2,1-2H3,(H,28,33)(H,29,36)(H,30,37)/b5-3+/t17-,18-,19?,20+,24-/m1/s1
InChIKeySXDZLBFTEGJZOP-LJRIWSESSA-N
MW599.78 g/mol
LogP-0.28
Rot. Bonds4

About (1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

(1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (PubChem CID 44544456) has the molecular formula C26H41N5O7S2 and a molecular weight of 599.78 g/mol. Its IUPAC name is (1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone.

Molecular Properties

Compound Name(1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
PubChem CID44544456
Molecular FormulaC26H41N5O7S2
Molecular Weight599.78 g/mol
Exact Mass599.24
IUPAC Name(1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCC(C)[C@H]1NC(=O)C2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCC(=O)N3CCNCC3)C(=O)N2)OC(=O)C[C@@H]1O
InChIInChI=1S/C26H41N5O7S2/c1-16(2)24-20(32)14-23(35)38-17-5-3-4-12-39-40-15-19(26(37)30-24)29-25(36)18(28-21(33)13-17)6-7-22(34)31-10-8-27-9-11-31/h3,5,16-20,24,27,32H,4,6-15H2,1-2H3,(H,28,33)(H,29,36)(H,30,37)/b5-3+/t17-,18-,19?,20+,24-/m1/s1
InChIKeySXDZLBFTEGJZOP-LJRIWSESSA-N
XLogP-0.28
TPSA166.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.78
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Obp-801
CID 11178958
Spiruchostatin C
CID 56602463
(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-5-hydroxy-20-(2-methylsulfanylethyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 56602459
spiruchostatin D
CID 71542507
(1S,5S,6R,9S,15E,20R)-5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 76332759
(1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 90665809
(1S,5S,6R,9S,15E,20R)-5-hydroxy-6-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 90665810
(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 56676500
(2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 56682413
(1S,5S,6R,9S,15E,20R)-5-hydroxy-20-methyl-6-prop-1-en-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 56683541
(1S,5S,6R,9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 71717929
Spiruchostatin B
CID 139586641

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The IUPAC name of (1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (CID 44544456) is (1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone.
What is the SMILES notation for (1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The canonical SMILES for (1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone is CC(C)[C@H]1NC(=O)C2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCC(=O)N3CCNCC3)C(=O)N2)OC(=O)C[C@@H]1O.
What is the InChIKey of (1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The InChIKey is SXDZLBFTEGJZOP-LJRIWSESSA-N. The full InChI is InChI=1S/C26H41N5O7S2/c1-16(2)24-20(32)14-23(35)38-17-5-3-4-12-39-40-15-19(26(37)30-24)29-25(36)18(28-21(33)13-17)6-7-22(34)31-10-8-27-9-11-31/h3,5,16-20,24,27,32H,4,6-15H2,1-2H3,(H,28,33)(H,29,36)(H,30,37)/b5-3+/t17-,18-,19?,20+,24-/m1/s1.
What are the key properties of (1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
(1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone has a molecular weight of 599.78 g/mol, XLogP of -0.28, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone is sourced from PubChem (CID 44544456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).