(7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone

C30H45N7O5 — CID 138808549

IUPAC(7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)[C@H]2CCCCN2)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O
InChIInChI=1S/C30H45N7O5/c1-3-20(2)26-28(40)33-15-8-18-37-24-19-21(11-12-22(24)34-30(37)42)27(39)32-14-7-17-36(16-6-10-25(38)35-26)29(41)23-9-4-5-13-31-23/h11-12,19-20,23,26,31H,3-10,13-18H2,1-2H3,(H,32,39)(H,33,40)(H,34,42)(H,35,38)/t20-,23+,26-/m0/s1
InChIKeyKGLJLTKFONXEDL-CLLDFNAGSA-N
MW583.73 g/mol
LogP1.25
Rot. Bonds3

About (7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone

(7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone (PubChem CID 138808549) has the molecular formula C30H45N7O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is (7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone.

Molecular Properties

Compound Name(7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
PubChem CID138808549
Molecular FormulaC30H45N7O5
Molecular Weight583.73 g/mol
Exact Mass583.35
IUPAC Name(7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)[C@H]2CCCCN2)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O
InChIInChI=1S/C30H45N7O5/c1-3-20(2)26-28(40)33-15-8-18-37-24-19-21(11-12-22(24)34-30(37)42)27(39)32-14-7-17-36(16-6-10-25(38)35-26)29(41)23-9-4-5-13-31-23/h11-12,19-20,23,26,31H,3-10,13-18H2,1-2H3,(H,32,39)(H,33,40)(H,34,42)(H,35,38)/t20-,23+,26-/m0/s1
InChIKeyKGLJLTKFONXEDL-CLLDFNAGSA-N
XLogP1.25
TPSA157.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-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

(7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138806179
(7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138807943
(7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138809660
(7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138807075
[(2R)-piperidin-2-yl]-(4-propan-2-ylazepan-1-yl)methanone
CID 113266870
[(2R)-piperidin-2-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 119787837
piperidin-2-yl-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 119326089
(8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 138807714
azepan-1-yl(azepan-2-yl)methanone
CID 64562203
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049
cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135108147
[4-(1-hydroxyethyl)piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119769016

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The IUPAC name of (7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone (CID 138808549) is (7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone.
What is the SMILES notation for (7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The canonical SMILES for (7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)[C@H]2CCCCN2)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O.
What is the InChIKey of (7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The InChIKey is KGLJLTKFONXEDL-CLLDFNAGSA-N. The full InChI is InChI=1S/C30H45N7O5/c1-3-20(2)26-28(40)33-15-8-18-37-24-19-21(11-12-22(24)34-30(37)42)27(39)32-14-7-17-36(16-6-10-25(38)35-26)29(41)23-9-4-5-13-31-23/h11-12,19-20,23,26,31H,3-10,13-18H2,1-2H3,(H,32,39)(H,33,40)(H,34,42)(H,35,38)/t20-,23+,26-/m0/s1.
What are the key properties of (7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
(7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone has a molecular weight of 583.73 g/mol, XLogP of 1.25, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone is sourced from PubChem (CID 138808549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).