(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone

C28H46N6O6 — CID 101219153

IUPAC(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O
InChIInChI=1S/C28H46N6O6/c1-15(2)13-19-23(35)29-17(5)27(39)34-12-8-10-22(34)26(38)32-20(14-16(3)4)24(36)30-18(6)28(40)33-11-7-9-21(33)25(37)31-19/h15-22H,7-14H2,1-6H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/t17-,18-,19+,20+,21+,22+/m1/s1
InChIKeyAGZMOEVEZDVXTI-PQQZDNAISA-N
MW562.71 g/mol
LogP0.05
Rot. Bonds4

About (3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone

(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone (PubChem CID 101219153) has the molecular formula C28H46N6O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is (3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone.

Molecular Properties

Compound Name(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
PubChem CID101219153
Molecular FormulaC28H46N6O6
Molecular Weight562.71 g/mol
Exact Mass562.35
IUPAC Name(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O
InChIInChI=1S/C28H46N6O6/c1-15(2)13-19-23(35)29-17(5)27(39)34-12-8-10-22(34)26(38)32-20(14-16(3)4)24(36)30-18(6)28(40)33-11-7-9-21(33)25(37)31-19/h15-22H,7-14H2,1-6H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/t17-,18-,19+,20+,21+,22+/m1/s1
InChIKeyAGZMOEVEZDVXTI-PQQZDNAISA-N
XLogP0.05
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone with MolForge

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Related Compounds

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(6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone?
The IUPAC name of (3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone (CID 101219153) is (3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone.
What is the SMILES notation for (3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone?
The canonical SMILES for (3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone is CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O.
What is the InChIKey of (3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone?
The InChIKey is AGZMOEVEZDVXTI-PQQZDNAISA-N. The full InChI is InChI=1S/C28H46N6O6/c1-15(2)13-19-23(35)29-17(5)27(39)34-12-8-10-22(34)26(38)32-20(14-16(3)4)24(36)30-18(6)28(40)33-11-7-9-21(33)25(37)31-19/h15-22H,7-14H2,1-6H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/t17-,18-,19+,20+,21+,22+/m1/s1.
What are the key properties of (3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone?
(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone has a molecular weight of 562.71 g/mol, XLogP of 0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone is sourced from PubChem (CID 101219153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).