(4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione

C24H40N4O2 — CID 12989126

IUPAC(4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione
SMILESCCC(C)[C@@H]1NCc2cccc(c2)CN[C@@H](C(C)CC)C(=O)NCCCCNC1=O
InChIInChI=1S/C24H40N4O2/c1-5-17(3)21-23(29)25-12-7-8-13-26-24(30)22(18(4)6-2)28-16-20-11-9-10-19(14-20)15-27-21/h9-11,14,17-18,21-22,27-28H,5-8,12-13,15-16H2,1-4H3,(H,25,29)(H,26,30)/t17?,18?,21-,22-/m0/s1
InChIKeyDUGZEZXVFVLXIQ-OWXVKCJTSA-N
MW416.61 g/mol
LogP2.72
Rot. Bonds4

About (4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione

(4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione (PubChem CID 12989126) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is (4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione.

Molecular Properties

Compound Name(4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione
PubChem CID12989126
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC Name(4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione
SMILESCCC(C)[C@@H]1NCc2cccc(c2)CN[C@@H](C(C)CC)C(=O)NCCCCNC1=O
InChIInChI=1S/C24H40N4O2/c1-5-17(3)21-23(29)25-12-7-8-13-26-24(30)22(18(4)6-2)28-16-20-11-9-10-19(14-20)15-27-21/h9-11,14,17-18,21-22,27-28H,5-8,12-13,15-16H2,1-4H3,(H,25,29)(H,26,30)/t17?,18?,21-,22-/m0/s1
InChIKeyDUGZEZXVFVLXIQ-OWXVKCJTSA-N
XLogP2.72
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione with MolForge

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Related Compounds

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(4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone
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(3R)-3-butan-2-ylpiperazine-2,5-dione
CID 77105669
10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione
CID 134150696
(8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione
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benzyl N-[(2S)-1-[[(2S)-1-[(12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of (4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione?
The IUPAC name of (4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione (CID 12989126) is (4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione.
What is the SMILES notation for (4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione?
The canonical SMILES for (4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione is CCC(C)[C@@H]1NCc2cccc(c2)CN[C@@H](C(C)CC)C(=O)NCCCCNC1=O.
What is the InChIKey of (4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione?
The InChIKey is DUGZEZXVFVLXIQ-OWXVKCJTSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-5-17(3)21-23(29)25-12-7-8-13-26-24(30)22(18(4)6-2)28-16-20-11-9-10-19(14-20)15-27-21/h9-11,14,17-18,21-22,27-28H,5-8,12-13,15-16H2,1-4H3,(H,25,29)(H,26,30)/t17?,18?,21-,22-/m0/s1.
What are the key properties of (4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione?
(4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione has a molecular weight of 416.61 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione is sourced from PubChem (CID 12989126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).